[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18N5O13P3 — CID 176526669

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2CN=C3C2=NC=N[C@]32CN2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H18N5O13P3/c17-6-5(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(7(6)18)16-4-13-8-9(16)12-3-15-11(8)2-14-11/h3,5-7,10,14,17-18H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)/t5-,6-,7-,10-,11-/m1/s1
InChIKeyQFCYJBXNGAOIDS-FIWAKCIFSA-N
MW521.21 g/mol
LogP-2.77
Rot. Bonds8

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 176526669) has the molecular formula C11H18N5O13P3 and a molecular weight of 521.21 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID176526669
Molecular FormulaC11H18N5O13P3
Molecular Weight521.21 g/mol
Exact Mass521.01
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2CN=C3C2=NC=N[C@]32CN2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H18N5O13P3/c17-6-5(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(7(6)18)16-4-13-8-9(16)12-3-15-11(8)2-14-11/h3,5-7,10,14,17-18H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)/t5-,6-,7-,10-,11-/m1/s1
InChIKeyQFCYJBXNGAOIDS-FIWAKCIFSA-N
XLogP-2.77
TPSA271.77 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.21
LogP ≤ 5-2.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 172696550
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23585887
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 45052296
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 77282564
[[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90265430
[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 150370478
2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156593852
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 176526669) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2CN=C3C2=NC=N[C@]32CN2)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QFCYJBXNGAOIDS-FIWAKCIFSA-N. The full InChI is InChI=1S/C11H18N5O13P3/c17-6-5(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(7(6)18)16-4-13-8-9(16)12-3-15-11(8)2-14-11/h3,5-7,10,14,17-18H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)/t5-,6-,7-,10-,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 521.21 g/mol, XLogP of -2.77, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 176526669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).