2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine

C11H16N8O4 — CID 22086580

IUPAC2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine
SMILESNC(N)=Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C11H16N8O4/c12-7-4-8(17-11(16-7)18-10(13)14)19(2-15-4)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H6,12,13,14,16,17,18)/t3-,5-,6-,9-/m1/s1
InChIKeyZUPHRAHMNCYMQO-UUOKFMHZSA-N
MW324.30 g/mol
LogP-3.08
Rot. Bonds3

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

2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine (PubChem CID 22086580) has the molecular formula C11H16N8O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine
PubChem CID22086580
Molecular FormulaC11H16N8O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine
SMILESNC(N)=Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C11H16N8O4/c12-7-4-8(17-11(16-7)18-10(13)14)19(2-15-4)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H6,12,13,14,16,17,18)/t3-,5-,6-,9-/m1/s1
InChIKeyZUPHRAHMNCYMQO-UUOKFMHZSA-N
XLogP-3.08
TPSA203.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 5-3.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(4S)-2-[6-amino-2-(3-methylbutyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91127144
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(2R,5R)-2-[6-amino-2-(thiophen-2-ylmethyldiazenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57318429

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine?
The IUPAC name of 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine (CID 22086580) is 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine.
What is the SMILES notation for 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine?
The canonical SMILES for 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine is NC(N)=Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine?
The InChIKey is ZUPHRAHMNCYMQO-UUOKFMHZSA-N. The full InChI is InChI=1S/C11H16N8O4/c12-7-4-8(17-11(16-7)18-10(13)14)19(2-15-4)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H6,12,13,14,16,17,18)/t3-,5-,6-,9-/m1/s1.
What are the key properties of 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine?
2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine has a molecular weight of 324.30 g/mol, XLogP of -3.08, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]guanidine is sourced from PubChem (CID 22086580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).