[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid

C22H40N5O12P3S — CID 139373208

IUPAC[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid
SMILESCCCCNc1nc(SCCC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(C)(C)P(=O)(OC)OC)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H40N5O12P3S/c1-7-9-10-23-18-15-19(26-21(25-18)43-11-8-2)27(13-24-15)20-17(29)16(28)14(38-20)12-37-42(33,34)39-40(30,31)22(3,4)41(32,35-5)36-6/h13-14,16-17,20,28-29H,7-12H2,1-6H3,(H,30,31)(H,33,34)(H,23,25,26)/t14-,16-,17-,20-/m1/s1
InChIKeySNRIABOSPMTXIL-WVSUBDOOSA-N
MW691.57 g/mol
LogP3.70
Rot. Bonds17

About [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid

[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid (PubChem CID 139373208) has the molecular formula C22H40N5O12P3S and a molecular weight of 691.57 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid
PubChem CID139373208
Molecular FormulaC22H40N5O12P3S
Molecular Weight691.57 g/mol
Exact Mass691.16
IUPAC Name[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid
SMILESCCCCNc1nc(SCCC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(C)(C)P(=O)(OC)OC)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H40N5O12P3S/c1-7-9-10-23-18-15-19(26-21(25-18)43-11-8-2)27(13-24-15)20-17(29)16(28)14(38-20)12-37-42(33,34)39-40(30,31)22(3,4)41(32,35-5)36-6/h13-14,16-17,20,28-29H,7-12H2,1-6H3,(H,30,31)(H,33,34)(H,23,25,26)/t14-,16-,17-,20-/m1/s1
InChIKeySNRIABOSPMTXIL-WVSUBDOOSA-N
XLogP3.70
TPSA233.91 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.57
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid with MolForge

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Related Compounds

[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
CID 10533573
1,1-dichloroethyl-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 118983400
[chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 87942038
(2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 157167498
benzenesulfonic acid;[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
CID 56962938
[1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid
CID 163706893
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 162488545
[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 139373200
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3S,4R)-5-[6-amino-2-(7-sulfanylheptylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875581
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid (CID 139373208) is [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid is CCCCNc1nc(SCCC)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(C)(C)P(=O)(OC)OC)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid?
The InChIKey is SNRIABOSPMTXIL-WVSUBDOOSA-N. The full InChI is InChI=1S/C22H40N5O12P3S/c1-7-9-10-23-18-15-19(26-21(25-18)43-11-8-2)27(13-24-15)20-17(29)16(28)14(38-20)12-37-42(33,34)39-40(30,31)22(3,4)41(32,35-5)36-6/h13-14,16-17,20,28-29H,7-12H2,1-6H3,(H,30,31)(H,33,34)(H,23,25,26)/t14-,16-,17-,20-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid?
[[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid has a molecular weight of 691.57 g/mol, XLogP of 3.70, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-dimethoxyphosphorylpropan-2-yl)phosphinic acid is sourced from PubChem (CID 139373208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).