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

C13H21N7O5 — CID 46875737

IUPAC(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCC(O)CNc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H21N7O5/c14-1-5(22)2-16-10-7-11(19-13(15)18-10)20(4-17-7)12-9(24)8(23)6(3-21)25-12/h4-6,8-9,12,21-24H,1-3,14H2,(H3,15,16,18,19)/t5?,6-,8-,9-,12?/m1/s1
InChIKeyBFNCKHGBWNRLRH-DHXOXCDCSA-N
MW355.36 g/mol
LogP-3.25
Rot. Bonds6

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

(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46875737) has the molecular formula C13H21N7O5 and a molecular weight of 355.36 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46875737
Molecular FormulaC13H21N7O5
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNCC(O)CNc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H21N7O5/c14-1-5(22)2-16-10-7-11(19-13(15)18-10)20(4-17-7)12-9(24)8(23)6(3-21)25-12/h4-6,8-9,12,21-24H,1-3,14H2,(H3,15,16,18,19)/t5?,6-,8-,9-,12?/m1/s1
InChIKeyBFNCKHGBWNRLRH-DHXOXCDCSA-N
XLogP-3.25
TPSA197.82 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500355.36
LogP ≤ 5-3.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10738426
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
bis(2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-selenolate);platinum(2+)
CID 11970192
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10669579
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46875737) is (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NCC(O)CNc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BFNCKHGBWNRLRH-DHXOXCDCSA-N. The full InChI is InChI=1S/C13H21N7O5/c14-1-5(22)2-16-10-7-11(19-13(15)18-10)20(4-17-7)12-9(24)8(23)6(3-21)25-12/h4-6,8-9,12,21-24H,1-3,14H2,(H3,15,16,18,19)/t5?,6-,8-,9-,12?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 355.36 g/mol, XLogP of -3.25, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).