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5'-DMTr-2,2'-anhydrothymidine

CAT: 0931-TNU0946-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TNU0946-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
817623-11-3
Target
Others, Nucleoside Antimetabolite/Analog
Related Pathways
Others, Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Bioactivity
Nucleoside Derivatives - Anhydro-nucleosides, 5-Modified pyrimidine nucleosides; Protected nucleosides with NH2/OH group
Smiles
C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
Molecular Formula
C31H30N2O7
Molecular Weight
542.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2R,3R,3AS,9aR)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-hydroxy-7-methyl-3,3a-dihydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6(9aH)-one
CAS Number817623-11-3
PubChem CID59992922
IUPAC Name(2R,4R,5R,6S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-11-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
Molecular FormulaC31H30N2O7
Molecular Weight542.6
XLogP2.5
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity939
SMILES
CC1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O)OC2=NC1=O
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1/s1
InChIKey
BQEQCEZNLIKSSH-CITHKVLSSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,3AS,9aR)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-hydroxy-7-methyl-3,3a-dihydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6(9aH)-one
CAS: 817623-11-3
CID: 59992922
Formula: C31H30N2O7
MW: 542.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.6
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass542.20530130
Monoisotopic Mass542.20530130
Topological Polar Surface Area99.1 Ų
Heavy Atom Count40
Formal Charge0
Complexity939
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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