(2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H13N5O5 — CID 54341839

IUPAC(2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1N=C[N+]2([O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13N5O5/c11-8-5-9(13-2-12-8)15(19,3-14-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-,15?/m1/s1
InChIKeyTZMYBSXAAPQZIA-CENLXECGSA-N
MW283.24 g/mol
LogP-2.02
Rot. Bonds2

About (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54341839) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54341839
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1N=C[N+]2([O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13N5O5/c11-8-5-9(13-2-12-8)15(19,3-14-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-,15?/m1/s1
InChIKeyTZMYBSXAAPQZIA-CENLXECGSA-N
XLogP-2.02
TPSA157.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 54341839) is (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1N=C[N+]2([O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is TZMYBSXAAPQZIA-CENLXECGSA-N. The full InChI is InChI=1S/C10H13N5O5/c11-8-5-9(13-2-12-8)15(19,3-14-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-,15?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 283.24 g/mol, XLogP of -2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-9-oxidopurin-9-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54341839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).