[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid

C10H14N5O4PS — CID 170608283

IUPAC[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
SMILESNc1nc2c(ncn2[C@H]2CC[C@@H](COP(O)S)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(19-6)3-18-20(17)21/h4-6,17,21H,1-3H2,(H3,11,13,14,16)/t5-,6+,20?/m0/s1
InChIKeyUBEINFGPSVDJAT-UXFVGQHFSA-N
MW331.29 g/mol
LogP0.55
Rot. Bonds4

About [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid

[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid (PubChem CID 170608283) has the molecular formula C10H14N5O4PS and a molecular weight of 331.29 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
PubChem CID170608283
Molecular FormulaC10H14N5O4PS
Molecular Weight331.29 g/mol
Exact Mass331.05
IUPAC Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
SMILESNc1nc2c(ncn2[C@H]2CC[C@@H](COP(O)S)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(19-6)3-18-20(17)21/h4-6,17,21H,1-3H2,(H3,11,13,14,16)/t5-,6+,20?/m0/s1
InChIKeyUBEINFGPSVDJAT-UXFVGQHFSA-N
XLogP0.55
TPSA128.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid with MolForge

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Launch Full Analysis

Related Compounds

[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 142386439
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid
CID 154927053
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 155014470
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
CID 136994240
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid?
The IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid (CID 170608283) is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid is Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(O)S)O2)c(=O)[nH]1.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid?
The InChIKey is UBEINFGPSVDJAT-UXFVGQHFSA-N. The full InChI is InChI=1S/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(19-6)3-18-20(17)21/h4-6,17,21H,1-3H2,(H3,11,13,14,16)/t5-,6+,20?/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid?
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid has a molecular weight of 331.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid is sourced from PubChem (CID 170608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).