(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H21N7O4 — CID 10617043

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCCCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H21N7O4/c14-2-1-3-16-13-18-10(15)7-11(19-13)20(5-17-7)12-9(23)8(22)6(4-21)24-12/h5-6,8-9,12,21-23H,1-4,14H2,(H3,15,16,18,19)/t6-,8-,9-,12-/m1/s1
InChIKeyOTAWBSJWRZRKQV-WOUKDFQISA-N
MW339.36 g/mol
LogP-2.22
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10617043) has the molecular formula C13H21N7O4 and a molecular weight of 339.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10617043
Molecular FormulaC13H21N7O4
Molecular Weight339.36 g/mol
Exact Mass339.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCCCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H21N7O4/c14-2-1-3-16-13-18-10(15)7-11(19-13)20(5-17-7)12-9(23)8(22)6(4-21)24-12/h5-6,8-9,12,21-23H,1-4,14H2,(H3,15,16,18,19)/t6-,8-,9-,12-/m1/s1
InChIKeyOTAWBSJWRZRKQV-WOUKDFQISA-N
XLogP-2.22
TPSA177.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500339.36
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876466
(2R,3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10690318
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(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
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 18646146
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-bromothiophen-2-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036616
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10617043) is (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NCCCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OTAWBSJWRZRKQV-WOUKDFQISA-N. The full InChI is InChI=1S/C13H21N7O4/c14-2-1-3-16-13-18-10(15)7-11(19-13)20(5-17-7)12-9(23)8(22)6(4-21)24-12/h5-6,8-9,12,21-23H,1-4,14H2,(H3,15,16,18,19)/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 339.36 g/mol, XLogP of -2.22, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10617043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).