FEN1-IN-1

CAT: 0607-BA5970-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5970-10Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

824983-91-7

Form

A solid

Molecular Formula

C15H12N2O5S

Molecular Weight

332.33

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

1-((2,3-dihydrobenzo(b)(1,4)dioxin-2-yl)methyl)-3-hydroxythieno(3,2-d)pyrimidine-2,4(1H,3H)-dione (1)

CAS Number	824983-91-7
PubChem CID	11652865
IUPAC Name	1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione
Molecular Formula	C15H12N2O5S
Molecular Weight	332.3
XLogP	1.8
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	504

SMILES

C1C(OC2=CC=CC=C2O1)CN3C4=C(C(=O)N(C3=O)O)SC=C4

InChI

InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2

InChIKey

MXQGCMQXTPTJJT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 824983-91-7

CID: 11652865

Formula: C15H12N2O5S

MW: 332.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.3
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	332.04669266
Monoisotopic Mass	332.04669266
Topological Polar Surface Area	108 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	504
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes