2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one

C19H27N5O6PS- — CID 156630541

IUPAC2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
SMILESC#CCOC1[C@@H](OP([O-])(=S)C(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C19H28N5O6PS/c1-6-7-27-15-14(30-31(26,32)11(4)5)12(8-28-10(2)3)29-18(15)24-9-21-13-16(24)22-19(20)23-17(13)25/h1,9-12,14-15,18H,7-8H2,2-5H3,(H,26,32)(H3,20,22,23,25)/p-1/t12-,14+,15?,18-,31?/m1/s1
InChIKeyHXOOPHCBGYCTDM-XWDOTPAXSA-M
MW484.50 g/mol
LogP0.51
Rot. Bonds9

About 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 156630541) has the molecular formula C19H27N5O6PS- and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
PubChem CID156630541
Molecular FormulaC19H27N5O6PS-
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
SMILESC#CCOC1[C@@H](OP([O-])(=S)C(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C19H28N5O6PS/c1-6-7-27-15-14(30-31(26,32)11(4)5)12(8-28-10(2)3)29-18(15)24-9-21-13-16(24)22-19(20)23-17(13)25/h1,9-12,14-15,18H,7-8H2,2-5H3,(H,26,32)(H3,20,22,23,25)/p-1/t12-,14+,15?,18-,31?/m1/s1
InChIKeyHXOOPHCBGYCTDM-XWDOTPAXSA-M
XLogP0.51
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 174258871
2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol
CID 163776222
2-amino-9-[(2R,5R)-3-but-3-ynoxy-5-(hydroxymethyl)-4-sulfanyloxyoxolan-2-yl]-1H-purin-6-one
CID 163519297
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 176589166
9-[(2R,4S,5R)-4-[tert-butyl(oxido)phosphinothioyl]oxy-3-methoxy-5-(propan-2-yloxymethyl)oxolan-2-yl]purine-2,6-diamine
CID 166589377

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one (CID 156630541) is 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one is C#CCOC1[C@@H](OP([O-])(=S)C(C)C)[C@@H](COC(C)C)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is HXOOPHCBGYCTDM-XWDOTPAXSA-M. The full InChI is InChI=1S/C19H28N5O6PS/c1-6-7-27-15-14(30-31(26,32)11(4)5)12(8-28-10(2)3)29-18(15)24-9-21-13-16(24)22-19(20)23-17(13)25/h1,9-12,14-15,18H,7-8H2,2-5H3,(H,26,32)(H3,20,22,23,25)/p-1/t12-,14+,15?,18-,31?/m1/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 484.50 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 156630541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).