2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione

C10H13N5O5 — CID 122130257

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione
SMILESNC1=NC(=O)C2NC(=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIInChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-6,16-17H,1-2H2,(H,12,19)(H2,11,14,18)/t3-,4+,5+,6?/m0/s1
InChIKeyRQVOCURTSMLVMU-JMSAOHGTSA-N
MW283.24 g/mol
LogP-2.90
Rot. Bonds2

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione (PubChem CID 122130257) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione
PubChem CID122130257
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione
SMILESNC1=NC(=O)C2NC(=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1
InChIInChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-6,16-17H,1-2H2,(H,12,19)(H2,11,14,18)/t3-,4+,5+,6?/m0/s1
InChIKeyRQVOCURTSMLVMU-JMSAOHGTSA-N
XLogP-2.90
TPSA149.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-2.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione (CID 122130257) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione is NC1=NC(=O)C2NC(=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione?
The InChIKey is RQVOCURTSMLVMU-JMSAOHGTSA-N. The full InChI is InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-6,16-17H,1-2H2,(H,12,19)(H2,11,14,18)/t3-,4+,5+,6?/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione has a molecular weight of 283.24 g/mol, XLogP of -2.90, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydropurine-6,8-dione is sourced from PubChem (CID 122130257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).