[[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N5O12P3 — CID 136650111

IUPAC[[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2NCn2ccnc2-3)C[C@@H]1O
InChIInChI=1S/C12H18N5O12P3/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,6-9,15,18H,3-5H2,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1
InChIKeyOUHJAASWSWZPLG-DJLDLDEBSA-N
MW517.22 g/mol
LogP0.12
Rot. Bonds8

About [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136650111) has the molecular formula C12H18N5O12P3 and a molecular weight of 517.22 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID136650111
Molecular FormulaC12H18N5O12P3
Molecular Weight517.22 g/mol
Exact Mass517.02
IUPAC Name[[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2NCn2ccnc2-3)C[C@@H]1O
InChIInChI=1S/C12H18N5O12P3/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,6-9,15,18H,3-5H2,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1
InChIKeyOUHJAASWSWZPLG-DJLDLDEBSA-N
XLogP0.12
TPSA236.95 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Datp
CID 15993
dADP
CID 188966
N6-Methyladenosine 5'-triphosphate
CID 23279502
2'-Deoxyadenosine 5'-O-(1-thiotriphosphate)
CID 196416
Adenosine diphosphate (hydroxymethyl)pyrrolidinediol
CID 6918639
Purine Riboside-5'-Monophosphate
CID 444450
[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 53477733
Adenosine 5'-(trihydrogen diphosphate), 2'-deoxy-, ion(3-)
CID 21125569
pdApdC
CID 446301
epsilon-Atp
CID 14130517
9-(2-Deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphoryl)oxy)phosphoryl)pentofuranosyl)-9h-purin-6-amine
CID 622
dATP(4-)
CID 25320183

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136650111) is [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2NCn2ccnc2-3)C[C@@H]1O.
What is the InChIKey of [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OUHJAASWSWZPLG-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H18N5O12P3/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,6-9,15,18H,3-5H2,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 517.22 g/mol, XLogP of 0.12, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136650111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).