(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine

C15H18N10O4 — CID 157386194

IUPAC(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H14N6O4.C5H4N4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9;1-4-5(8-2-6-1)9-3-7-4/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15);1-3H,(H,6,7,8,9)/t3-,5-,6-,9-;/m1./s1
InChIKeyBLLONRMRTLWHRE-GWTDSMLYSA-N
MW402.38 g/mol
LogP-2.04
Rot. Bonds2

About (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine

(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine (PubChem CID 157386194) has the molecular formula C15H18N10O4 and a molecular weight of 402.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine
PubChem CID157386194
Molecular FormulaC15H18N10O4
Molecular Weight402.38 g/mol
Exact Mass402.15
IUPAC Name(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H14N6O4.C5H4N4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9;1-4-5(8-2-6-1)9-3-7-4/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15);1-3H,(H,6,7,8,9)/t3-,5-,6-,9-;/m1./s1
InChIKeyBLLONRMRTLWHRE-GWTDSMLYSA-N
XLogP-2.04
TPSA220.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500402.38
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine
CID 174588439
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
CID 174610820
(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(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
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine?
The IUPAC name of (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine (CID 157386194) is (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine?
The canonical SMILES for (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine is Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.c1ncc2[nH]cnc2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine?
The InChIKey is BLLONRMRTLWHRE-GWTDSMLYSA-N. The full InChI is InChI=1S/C10H14N6O4.C5H4N4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9;1-4-5(8-2-6-1)9-3-7-4/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15);1-3H,(H,6,7,8,9)/t3-,5-,6-,9-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine?
(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine has a molecular weight of 402.38 g/mol, XLogP of -2.04, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;7H-purine is sourced from PubChem (CID 157386194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).