[(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

C19H30N3O6P — CID 170657909

IUPAC[(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
SMILESC#Cc1cn([C@H]2C[C@H](OP(=O)(O)C(C)(C)C)[C@@H](COC(C)(C)C)O2)c(=O)nc1N
InChIInChI=1S/C19H30N3O6P/c1-8-12-10-22(17(23)21-16(12)20)15-9-13(28-29(24,25)19(5,6)7)14(27-15)11-26-18(2,3)4/h1,10,13-15H,9,11H2,2-7H3,(H,24,25)(H2,20,21,23)/t13-,14+,15+/m0/s1
InChIKeyMIYVJIJNWAIOBW-RRFJBIMHSA-N
MW427.44 g/mol
LogP2.28
Rot. Bonds5

About [(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

[(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 (PubChem CID 170657909) has the molecular formula C19H30N3O6P and a molecular weight of 427.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170657909
Molecular FormulaC19H30N3O6P
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Name[(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
SMILESC#Cc1cn([C@H]2C[C@H](OP(=O)(O)C(C)(C)C)[C@@H](COC(C)(C)C)O2)c(=O)nc1N
InChIInChI=1S/C19H30N3O6P/c1-8-12-10-22(17(23)21-16(12)20)15-9-13(28-29(24,25)19(5,6)7)14(27-15)11-26-18(2,3)4/h1,10,13-15H,9,11H2,2-7H3,(H,24,25)(H2,20,21,23)/t13-,14+,15+/m0/s1
InChIKeyMIYVJIJNWAIOBW-RRFJBIMHSA-N
XLogP2.28
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.28
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-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 166559447
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-ethynylpyrimidin-2-one
CID 72736820
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
[(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
CID 139213183
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 121333192
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
[[(2R,3S,5R)-5-[4-amino-5-[4-(tert-butyldisulfanyl)but-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11285124
[[(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
[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 153458803
[[(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,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
CID 163531169

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#Cc1cn([C@H]2C[C@H](OP(=O)(O)C(C)(C)C)[C@@H](COC(C)(C)C)O2)c(=O)nc1N.
What is the InChIKey of [(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?
The InChIKey is MIYVJIJNWAIOBW-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H30N3O6P/c1-8-12-10-22(17(23)21-16(12)20)15-9-13(28-29(24,25)19(5,6)7)14(27-15)11-26-18(2,3)4/h1,10,13-15H,9,11H2,2-7H3,(H,24,25)(H2,20,21,23)/t13-,14+,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 427.44 g/mol, XLogP of 2.28, 5 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-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxy-tert-butylphosphinic acid is sourced from PubChem (CID 170657909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).