[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

C17H26N3O6P — CID 166559447

IUPAC[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESC#Cc1cn([C@H]2C[C@H](OP(=O)(O)C(C)C)[C@@H](COC(C)C)O2)c(=O)nc1N
InChIInChI=1S/C17H26N3O6P/c1-6-12-8-20(17(21)19-16(12)18)15-7-13(26-27(22,23)11(4)5)14(25-15)9-24-10(2)3/h1,8,10-11,13-15H,7,9H2,2-5H3,(H,22,23)(H2,18,19,21)/t13-,14+,15+/m0/s1
InChIKeyPBYJXNAYCJALRC-RRFJBIMHSA-N
MW399.38 g/mol
LogP1.50
Rot. Bonds7

About [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 166559447) has the molecular formula C17H26N3O6P and a molecular weight of 399.38 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID166559447
Molecular FormulaC17H26N3O6P
Molecular Weight399.38 g/mol
Exact Mass399.16
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESC#Cc1cn([C@H]2C[C@H](OP(=O)(O)C(C)C)[C@@H](COC(C)C)O2)c(=O)nc1N
InChIInChI=1S/C17H26N3O6P/c1-6-12-8-20(17(21)19-16(12)18)15-7-13(26-27(22,23)11(4)5)14(25-15)9-24-10(2)3/h1,8,10-11,13-15H,7,9H2,2-5H3,(H,22,23)(H2,18,19,21)/t13-,14+,15+/m0/s1
InChIKeyPBYJXNAYCJALRC-RRFJBIMHSA-N
XLogP1.50
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxy-tert-butylphosphinic acid
CID 170657909
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 153458803
[(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
CID 139213183
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one
CID 72736820
[[(2S,3R,4S,5S)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46833783
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
4-amino-5-hydroxy-1-[5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one;methane;yttrium
CID 158627234
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 166559447) is [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is C#Cc1cn([C@H]2C[C@H](OP(=O)(O)C(C)C)[C@@H](COC(C)C)O2)c(=O)nc1N.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is PBYJXNAYCJALRC-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H26N3O6P/c1-6-12-8-20(17(21)19-16(12)18)15-7-13(26-27(22,23)11(4)5)14(25-15)9-24-10(2)3/h1,8,10-11,13-15H,7,9H2,2-5H3,(H,22,23)(H2,18,19,21)/t13-,14+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 399.38 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 166559447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).