2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione

C10H11N5O6 — CID 21124671

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
SMILESNC1=NC(=O)C2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C10H11N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,11,14,19)/t2-,4-,5-,8-/m1/s1
InChIKeyMYDFOUUSSBDTNG-UMMCILCDSA-N
MW297.23 g/mol
LogP-3.44
Rot. Bonds2

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione (PubChem CID 21124671) has the molecular formula C10H11N5O6 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
PubChem CID21124671
Molecular FormulaC10H11N5O6
Molecular Weight297.23 g/mol
Exact Mass297.07
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
SMILESNC1=NC(=O)C2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C10H11N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,11,14,19)/t2-,4-,5-,8-/m1/s1
InChIKeyMYDFOUUSSBDTNG-UMMCILCDSA-N
XLogP-3.44
TPSA170.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-3.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione (CID 21124671) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione is NC1=NC(=O)C2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
The InChIKey is MYDFOUUSSBDTNG-UMMCILCDSA-N. The full InChI is InChI=1S/C10H11N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,11,14,19)/t2-,4-,5-,8-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione has a molecular weight of 297.23 g/mol, XLogP of -3.44, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione is sourced from PubChem (CID 21124671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).