(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol

C10H13N4O4+ — CID 5289230

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H]([n+]2c[nH]c3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8-,10-/m1/s1
InChIKeyMRWXACSTFXYYMV-FDDDBJFASA-O
MW253.24 g/mol
LogP-2.14
Rot. Bonds2

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol (PubChem CID 5289230) has the molecular formula C10H13N4O4+ and a molecular weight of 253.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol
PubChem CID5289230
Molecular FormulaC10H13N4O4+
Molecular Weight253.24 g/mol
Exact Mass253.09
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H]([n+]2c[nH]c3cncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8-,10-/m1/s1
InChIKeyMRWXACSTFXYYMV-FDDDBJFASA-O
XLogP-2.14
TPSA115.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol (CID 5289230) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H]([n+]2c[nH]c3cncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol?
The InChIKey is MRWXACSTFXYYMV-FDDDBJFASA-O. The full InChI is InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8-,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol has a molecular weight of 253.24 g/mol, XLogP of -2.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(7H-purin-9-ium-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 5289230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).