2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one

C11H14N5O7PS — CID 176846222

IUPAC2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one
SMILESC=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(O)(O)=S
InChIInChI=1S/C11H14N5O7PS/c1-3(17)6-7(23-24(20,21)25)5(18)10(22-6)16-2-13-4-8(16)14-11(12)15-9(4)19/h2,5-7,10,17-18H,1H2,(H2,20,21,25)(H3,12,14,15,19)/t5-,6-,7+,10-/m1/s1
InChIKeyHLLVFKRDSSSWIH-QGOVLLJGSA-N
MW391.30 g/mol
LogP-1.37
Rot. Bonds4

About 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 176846222) has the molecular formula C11H14N5O7PS and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID176846222
Molecular FormulaC11H14N5O7PS
Molecular Weight391.30 g/mol
Exact Mass391.04
IUPAC Name2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one
SMILESC=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(O)(O)=S
InChIInChI=1S/C11H14N5O7PS/c1-3(17)6-7(23-24(20,21)25)5(18)10(22-6)16-2-13-4-8(16)14-11(12)15-9(4)19/h2,5-7,10,17-18H,1H2,(H2,20,21,25)(H3,12,14,15,19)/t5-,6-,7+,10-/m1/s1
InChIKeyHLLVFKRDSSSWIH-QGOVLLJGSA-N
XLogP-1.37
TPSA188.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxypropa-1,2-dienyl)oxolan-2-yl]-1H-purin-6-one
CID 176543877
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 162290140
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 136663988
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
CID 140785231
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
CID 170845327
CID 170845327
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[1-hydroxy-2-(methylamino)ethenyl]oxolan-2-yl]-1H-purin-6-one
CID 140578438

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one (CID 176846222) is 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one is C=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1OP(O)(O)=S.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is HLLVFKRDSSSWIH-QGOVLLJGSA-N. The full InChI is InChI=1S/C11H14N5O7PS/c1-3(17)6-7(23-24(20,21)25)5(18)10(22-6)16-2-13-4-8(16)14-11(12)15-9(4)19/h2,5-7,10,17-18H,1H2,(H2,20,21,25)(H3,12,14,15,19)/t5-,6-,7+,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 391.30 g/mol, XLogP of -1.37, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5S)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 176846222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).