[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N5O12P3 — CID 167655789

IUPAC[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H18N5O12P3/c13-10-7-11(15-3-14-10)17(4-16-7)12-1-6(12)5(8(18)9(12)19)2-27-31(23,24)29-32(25,26)28-30(20,21)22/h3-6,8-9,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,6-,8+,9+,12-/m0/s1
InChIKeyYTVCBLCFJNVJPP-CEQXEPLDSA-N
MW517.22 g/mol
LogP-1.18
Rot. Bonds8

About [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167655789) has the molecular formula C12H18N5O12P3 and a molecular weight of 517.22 g/mol. Its IUPAC name is [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID167655789
Molecular FormulaC12H18N5O12P3
Molecular Weight517.22 g/mol
Exact Mass517.02
IUPAC Name[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H18N5O12P3/c13-10-7-11(15-3-14-10)17(4-16-7)12-1-6(12)5(8(18)9(12)19)2-27-31(23,24)29-32(25,26)28-30(20,21)22/h3-6,8-9,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,6-,8+,9+,12-/m0/s1
InChIKeyYTVCBLCFJNVJPP-CEQXEPLDSA-N
XLogP-1.18
TPSA269.90 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87114245
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[[(2S,4R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245241
[[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21187443
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696
[5-(6-aminopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87894115

Frequently Asked Questions

What is the IUPAC name of [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167655789) is [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O.
What is the InChIKey of [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YTVCBLCFJNVJPP-CEQXEPLDSA-N. The full InChI is InChI=1S/C12H18N5O12P3/c13-10-7-11(15-3-14-10)17(4-16-7)12-1-6(12)5(8(18)9(12)19)2-27-31(23,24)29-32(25,26)28-30(20,21)22/h3-6,8-9,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,6-,8+,9+,12-/m0/s1.
What are the key properties of [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 517.22 g/mol, XLogP of -1.18, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167655789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).