[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C11H16N5O12P3 — CID 16728931

IUPAC[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[C@@H]1[C@H]2OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8-7(5(26-11)1-24-8)25-4-29(17,18)27-31(22,23)28-30(19,20)21/h2-3,5,7-8,11H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
InChIKeyKWCKGTSQJXDGSK-WOIOKPISSA-N
MW503.19 g/mol
LogP-0.54
Rot. Bonds8

About [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 16728931) has the molecular formula C11H16N5O12P3 and a molecular weight of 503.19 g/mol. Its IUPAC name is [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID16728931
Molecular FormulaC11H16N5O12P3
Molecular Weight503.19 g/mol
Exact Mass503.00
IUPAC Name[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[C@@H]1[C@H]2OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8-7(5(26-11)1-24-8)25-4-29(17,18)27-31(22,23)28-30(19,20)21/h2-3,5,7-8,11H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
InChIKeyKWCKGTSQJXDGSK-WOIOKPISSA-N
XLogP-0.54
TPSA247.90 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid with MolForge

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Related Compounds

(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
CID 3615191
[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
[[(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
ADP monopotassium
CID 86670883
[[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 16728931) is [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[C@@H]1[C@H]2OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is KWCKGTSQJXDGSK-WOIOKPISSA-N. The full InChI is InChI=1S/C11H16N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8-7(5(26-11)1-24-8)25-4-29(17,18)27-31(22,23)28-30(19,20)21/h2-3,5,7-8,11H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1.
What are the key properties of [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 503.19 g/mol, XLogP of -0.54, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 16728931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).