CID 71431589

C21H22FN4O9P — CID 71431589

IUPAC—
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=[P+](\[O-])OOCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C21H22FN4O9P/c1-32-20(29)15(6-11-8-23-14-5-3-2-4-12(11)14)25-36(31)35-33-10-17-16(27)7-18(34-17)26-9-13(22)19(28)24-21(26)30/h2-5,8-9,15-18,23,27H,6-7,10H2,1H3,(H,24,28,30)
InChIKeyYVLNGLIFBBLONT-UHFFFAOYSA-N
MW524.40 g/mol
LogP0.39
Rot. Bonds9

About CID 71431589

CID 71431589 (PubChem CID 71431589) has the molecular formula C21H22FN4O9P and a molecular weight of 524.40 g/mol.

Molecular Properties

Compound NameCID 71431589
PubChem CID71431589
Molecular FormulaC21H22FN4O9P
Molecular Weight524.40 g/mol
Exact Mass524.11
IUPAC Name—
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=[P+](\[O-])OOCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C21H22FN4O9P/c1-32-20(29)15(6-11-8-23-14-5-3-2-4-12(11)14)25-36(31)35-33-10-17-16(27)7-18(34-17)26-9-13(22)19(28)24-21(26)30/h2-5,8-9,15-18,23,27H,6-7,10H2,1H3,(H,24,28,30)
InChIKeyYVLNGLIFBBLONT-UHFFFAOYSA-N
XLogP0.39
TPSA180.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 71431485
CID 71431485
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 21147480
oxan-4-yl (2S)-2-[[[(3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 129151997
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate
CID 90045869
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate
CID 71724476
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 90191218
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057

Frequently Asked Questions

What is the IUPAC name of CID 71431589?
The IUPAC name of CID 71431589 (CID 71431589) is not available.
What is the SMILES notation for CID 71431589?
The canonical SMILES for CID 71431589 is COC(=O)C(Cc1c[nH]c2ccccc12)/N=[P+](\[O-])OOCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of CID 71431589?
The InChIKey is YVLNGLIFBBLONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN4O9P/c1-32-20(29)15(6-11-8-23-14-5-3-2-4-12(11)14)25-36(31)35-33-10-17-16(27)7-18(34-17)26-9-13(22)19(28)24-21(26)30/h2-5,8-9,15-18,23,27H,6-7,10H2,1H3,(H,24,28,30).
What are the key properties of CID 71431589?
CID 71431589 has a molecular weight of 524.40 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71431589 is sourced from PubChem (CID 71431589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).