[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate

C18H26N3O9P — CID 122544744

IUPAC[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate
SMILESCCC(C)(C[C@H]1O[C@@H](n2cc3c(C)c(C)c(=O)[nH]c3nc2=O)[C@@H](O)C1O)OP(=O)(O)O
InChIInChI=1S/C18H26N3O9P/c1-5-18(4,30-31(26,27)28)6-11-12(22)13(23)16(29-11)21-7-10-8(2)9(3)15(24)19-14(10)20-17(21)25/h7,11-13,16,22-23H,5-6H2,1-4H3,(H2,26,27,28)(H,19,20,24,25)/t11-,12?,13+,16-,18?/m1/s1
InChIKeyXFRSIBTXINFQOI-YJOFGBAYSA-N
MW459.39 g/mol
LogP-0.01
Rot. Bonds6

About [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate

[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate (PubChem CID 122544744) has the molecular formula C18H26N3O9P and a molecular weight of 459.39 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate
PubChem CID122544744
Molecular FormulaC18H26N3O9P
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC Name[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate
SMILESCCC(C)(C[C@H]1O[C@@H](n2cc3c(C)c(C)c(=O)[nH]c3nc2=O)[C@@H](O)C1O)OP(=O)(O)O
InChIInChI=1S/C18H26N3O9P/c1-5-18(4,30-31(26,27)28)6-11-12(22)13(23)16(29-11)21-7-10-8(2)9(3)15(24)19-14(10)20-17(21)25/h7,11-13,16,22-23H,5-6H2,1-4H3,(H2,26,27,28)(H,19,20,24,25)/t11-,12?,13+,16-,18?/m1/s1
InChIKeyXFRSIBTXINFQOI-YJOFGBAYSA-N
XLogP-0.01
TPSA184.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 123855805
[1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544786
[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544915
[1-[(2R,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 144823748
3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 126639665
[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid
CID 121257238
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 90382597
[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123587373
[1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123374937
3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123560140
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 144823552

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate (CID 122544744) is [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate is CCC(C)(C[C@H]1O[C@@H](n2cc3c(C)c(C)c(=O)[nH]c3nc2=O)[C@@H](O)C1O)OP(=O)(O)O.
What is the InChIKey of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate?
The InChIKey is XFRSIBTXINFQOI-YJOFGBAYSA-N. The full InChI is InChI=1S/C18H26N3O9P/c1-5-18(4,30-31(26,27)28)6-11-12(22)13(23)16(29-11)21-7-10-8(2)9(3)15(24)19-14(10)20-17(21)25/h7,11-13,16,22-23H,5-6H2,1-4H3,(H2,26,27,28)(H,19,20,24,25)/t11-,12?,13+,16-,18?/m1/s1.
What are the key properties of [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate?
[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate has a molecular weight of 459.39 g/mol, XLogP of -0.01, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 122544744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).