[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C18H25N3O11P2 — CID 155516521

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIInChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1
InChIKeyJOCMZOPRZSOYRO-XWJPGZQWSA-N
MW521.36 g/mol
LogP-0.82
Rot. Bonds9

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155516521) has the molecular formula C18H25N3O11P2 and a molecular weight of 521.36 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155516521
Molecular FormulaC18H25N3O11P2
Molecular Weight521.36 g/mol
Exact Mass521.10
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIInChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1
InChIKeyJOCMZOPRZSOYRO-XWJPGZQWSA-N
XLogP-0.82
TPSA202.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5R)-5-[4-[(4-ethylphenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 176732500
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-4-[(4-methylphenyl)methoxyimino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 166625499
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-2-oxo-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxyimino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 166625443
[[(2R,3S,4R,5R)-5-[(4Z)-4-[[4-(2-aminoethylcarbamoyl)phenyl]methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;bis(N,N-diethylethanamine)
CID 166628727
[[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 154007270
[[(1R,2R,3S,4R,5S)-4-[(4Z)-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 166625689
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
[[5-[(4Z)-4-[[4-[1-(2-fluorosulfanylethyl)triazol-4-yl]phenyl]methoxyimino]-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 146397421
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 169434798
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
CID 59007624
(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469411

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155516521) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is JOCMZOPRZSOYRO-XWJPGZQWSA-N. The full InChI is InChI=1S/C18H25N3O11P2/c1-20-14(19-30-9-12-5-3-2-4-6-12)7-8-21(18(20)24)17-16(23)15(22)13(32-17)10-31-34(28,29)11-33(25,26)27/h2-8,13,15-17,22-23H,9-11H2,1H3,(H,28,29)(H2,25,26,27)/b19-14+/t13-,15-,16-,17-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 521.36 g/mol, XLogP of -0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155516521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).