[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H16N5O12P3 — CID 135986089

IUPAC[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC=C1[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H16N5O12P3/c1-4-5(16-3-13-7-9(16)14-11(12)15-10(7)18)2-6(17)8(4)26-30(22,23)28-31(24,25)27-29(19,20)21/h3,5-6,8,17H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,8-/m0/s1
InChIKeyZTWBIZVVFNIRSF-HAFWLYHUSA-N
MW503.19 g/mol
LogP-0.72
Rot. Bonds7

About [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 135986089) has the molecular formula C11H16N5O12P3 and a molecular weight of 503.19 g/mol. Its IUPAC name is [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID135986089
Molecular FormulaC11H16N5O12P3
Molecular Weight503.19 g/mol
Exact Mass503.00
IUPAC Name[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESC=C1[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H16N5O12P3/c1-4-5(16-3-13-7-9(16)14-11(12)15-10(7)18)2-6(17)8(4)26-30(22,23)28-31(24,25)27-29(19,20)21/h3,5-6,8,17H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,8-/m0/s1
InChIKeyZTWBIZVVFNIRSF-HAFWLYHUSA-N
XLogP-0.72
TPSA269.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dGTP
CID 135398599
Carbovir triphosphate
CID 135499583
2'-Deoxyguanosine-5'-Diphosphate
CID 135398595
dGDP(3-)
CID 135398594
2'-Deoxy-5'-O-[(R)-Hydroxy{[(S)-Hydroxy(Phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
CID 135566546
dGTP trianion
CID 135912259
dGTP(4-)
CID 135398598
[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory l] phosphono hydrogen phosphate
CID 135411098
2'-Deoxyguanosine-5'-O-(1-Thiotriphosphate)
CID 135446906
2'-Deoxy-5'-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
CID 135499669
[[[4-(2-Amino-6-oxo-3,9-dihydropurin-9-yl)-1-cyclopent-2-enyl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
CID 135964365
(+)-Carbovir triphosphate
CID 135405041

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 135986089) is [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is C=C1[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is ZTWBIZVVFNIRSF-HAFWLYHUSA-N. The full InChI is InChI=1S/C11H16N5O12P3/c1-4-5(16-3-13-7-9(16)14-11(12)15-10(7)18)2-6(17)8(4)26-30(22,23)28-31(24,25)27-29(19,20)21/h3,5-6,8,17H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,8-/m0/s1.
What are the key properties of [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 503.19 g/mol, XLogP of -0.72, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 135986089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).