CMX 001

CAT: 0926-FC58349-01Size: 0.03 gDry Ice: NoHazardous: No

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CAT#:0926-FC58349-01Size:0.03 g

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CAS Number

444805-28-1

Synonyms

Brincidofovir

MDL Number

MFCD09970716

Smiles

CCCCCCCCCCCCCCCCOCCCOP (=O) (CO[C@@H] (CN1C=CC (=NC1=O) N) CO) O

Molecular Formula

C27H52N3O7P

Molecular Weight

561.69 g/mol

Controlled

Chemical Information

Brincidofovir

Brincidofovir is a hydroxypyrimidine.

CAS Number	444805-28-1
PubChem CID	483477
IUPAC Name	[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
Molecular Formula	C27H52N3O7P
Molecular Weight	561.7
XLogP	4.9
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	26
Heavy Atom Count	38
Formal Charge	0
Complexity	721

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1

InChIKey

WXJFKKQWPMNTIM-VWLOTQADSA-N

Chemical Structure

2D Structure

CAS: 444805-28-1

CID: 483477

Formula: C27H52N3O7P

MW: 561.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	561.7
XLogP3	4.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	26
Exact Mass	561.35428800
Monoisotopic Mass	561.35428800
Topological Polar Surface Area	144 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	721
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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