(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C10H15N4O5+ — CID 46936556

IUPAC(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H]([n+]2c[nH]c3c2NC=N[C@@H]3O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7+,9+,10+/m0/s1
InChIKeyWGRXVKRHIMUTPD-DGCCPWOOSA-O
MW271.25 g/mol
LogP-2.64
Rot. Bonds2

About (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46936556) has the molecular formula C10H15N4O5+ and a molecular weight of 271.25 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46936556
Molecular FormulaC10H15N4O5+
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H]([n+]2c[nH]c3c2NC=N[C@@H]3O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7+,9+,10+/m0/s1
InChIKeyWGRXVKRHIMUTPD-DGCCPWOOSA-O
XLogP-2.64
TPSA134.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.25
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46936556) is (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@@H]1O[C@@H]([n+]2c[nH]c3c2NC=N[C@@H]3O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WGRXVKRHIMUTPD-DGCCPWOOSA-O. The full InChI is InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7+,9+,10+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 271.25 g/mol, XLogP of -2.64, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(6R)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46936556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).