(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol

C12H16N6O3 — CID 87074451

IUPAC(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC2)C(O)C1O
InChIInChI=1S/C12H16N6O3/c13-10-7-11(15-4-14-10)18(5-16-7)12-9(20)8(19)6(21-12)3-17-1-2-17/h4-6,8-9,12,19-20H,1-3H2,(H2,13,14,15)/t6-,8?,9?,12-/m1/s1
InChIKeyZUBRQACMPQRWEV-YEFCAQKCSA-N
MW292.30 g/mol
LogP-1.66
Rot. Bonds3

About (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol

(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol (PubChem CID 87074451) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
PubChem CID87074451
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC2)C(O)C1O
InChIInChI=1S/C12H16N6O3/c13-10-7-11(15-4-14-10)18(5-16-7)12-9(20)8(19)6(21-12)3-17-1-2-17/h4-6,8-9,12,19-20H,1-3H2,(H2,13,14,15)/t6-,8?,9?,12-/m1/s1
InChIKeyZUBRQACMPQRWEV-YEFCAQKCSA-N
XLogP-1.66
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol (CID 87074451) is (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC2)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?
The InChIKey is ZUBRQACMPQRWEV-YEFCAQKCSA-N. The full InChI is InChI=1S/C12H16N6O3/c13-10-7-11(15-4-14-10)18(5-16-7)12-9(20)8(19)6(21-12)3-17-1-2-17/h4-6,8-9,12,19-20H,1-3H2,(H2,13,14,15)/t6-,8?,9?,12-/m1/s1.
What are the key properties of (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol has a molecular weight of 292.30 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 87074451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).