[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate

C16H22N7O14P3S — CID 174194365

IUPAC[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(CN)s1
InChIInChI=1S/C16H22N7O14P3S/c1-6-20-11(9(3-17)41-6)15(25)35-7-2-10(23-5-19-12-13(23)21-16(18)22-14(12)24)34-8(7)4-33-39(29,30)37-40(31,32)36-38(26,27)28/h5,7-8,10H,2-4,17H2,1H3,(H,29,30)(H,31,32)(H2,26,27,28)(H3,18,21,22,24)/t7-,8?,10-/m1/s1
InChIKeyJKBMRJUQPNYMCQ-HUWCLSLFSA-N
MW661.38 g/mol
LogP-0.22
Rot. Bonds11

About [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate

[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 174194365) has the molecular formula C16H22N7O14P3S and a molecular weight of 661.38 g/mol. Its IUPAC name is [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID174194365
Molecular FormulaC16H22N7O14P3S
Molecular Weight661.38 g/mol
Exact Mass661.02
IUPAC Name[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(CN)s1
InChIInChI=1S/C16H22N7O14P3S/c1-6-20-11(9(3-17)41-6)15(25)35-7-2-10(23-5-19-12-13(23)21-16(18)22-14(12)24)34-8(7)4-33-39(29,30)37-40(31,32)36-38(26,27)28/h5,7-8,10H,2-4,17H2,1H3,(H,29,30)(H,31,32)(H2,26,27,28)(H3,18,21,22,24)/t7-,8?,10-/m1/s1
InChIKeyJKBMRJUQPNYMCQ-HUWCLSLFSA-N
XLogP-0.22
TPSA323.85 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873701
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(2-aminopropyl)benzoate
CID 174194399
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 170936881

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate (CID 174194365) is [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate is Cc1nc(C(=O)O[C@@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(CN)s1.
What is the InChIKey of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is JKBMRJUQPNYMCQ-HUWCLSLFSA-N. The full InChI is InChI=1S/C16H22N7O14P3S/c1-6-20-11(9(3-17)41-6)15(25)35-7-2-10(23-5-19-12-13(23)21-16(18)22-14(12)24)34-8(7)4-33-39(29,30)37-40(31,32)36-38(26,27)28/h5,7-8,10H,2-4,17H2,1H3,(H,29,30)(H,31,32)(H2,26,27,28)(H3,18,21,22,24)/t7-,8?,10-/m1/s1.
What are the key properties of [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate?
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 661.38 g/mol, XLogP of -0.22, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-(aminomethyl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174194365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).