[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N5O13P3 — CID 126639500

IUPAC[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)COC1C2CO
InChIInChI=1S/C12H18N5O13P3/c13-9-7-10(15-4-14-9)17(5-16-7)11-8-6(1-18)12(28-11,2-26-8)3-27-32(22,23)30-33(24,25)29-31(19,20)21/h4-6,8,11,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6?,8?,11-,12-/m1/s1
InChIKeyRPACAZJFSBTNLD-HIWVQXRTSA-N
MW533.22 g/mol
LogP-0.97
Rot. Bonds9

About [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 126639500) has the molecular formula C12H18N5O13P3 and a molecular weight of 533.22 g/mol. Its IUPAC name is [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID126639500
Molecular FormulaC12H18N5O13P3
Molecular Weight533.22 g/mol
Exact Mass533.01
IUPAC Name[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)COC1C2CO
InChIInChI=1S/C12H18N5O13P3/c13-9-7-10(15-4-14-9)17(5-16-7)11-8-6(1-18)12(28-11,2-26-8)3-27-32(22,23)30-33(24,25)29-31(19,20)21/h4-6,8,11,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6?,8?,11-,12-/m1/s1
InChIKeyRPACAZJFSBTNLD-HIWVQXRTSA-N
XLogP-0.97
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(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
[[(1R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137043082
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90244142
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125367
[[(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,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
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(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) is [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)COC1C2CO.
What is the InChIKey of [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RPACAZJFSBTNLD-HIWVQXRTSA-N. The full InChI is InChI=1S/C12H18N5O13P3/c13-9-7-10(15-4-14-9)17(5-16-7)11-8-6(1-18)12(28-11,2-26-8)3-27-32(22,23)30-33(24,25)29-31(19,20)21/h4-6,8,11,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6?,8?,11-,12-/m1/s1.
What are the key properties of [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 533.22 g/mol, XLogP of -0.97, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 126639500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).