(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol

C14H21N7O4 — CID 54472265

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol
SMILESCC(C)C/N=N/OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N7O4/c1-7(2)3-19-20-24-4-8-10(22)11(23)14(25-8)21-6-18-9-12(15)16-5-17-13(9)21/h5-8,10-11,14,22-23H,3-4H2,1-2H3,(H2,15,16,17)/b20-19+/t8-,10-,11-,14-/m1/s1
InChIKeyXJDZKSKMGRKJEN-BBIGXTPNSA-N
MW351.37 g/mol
LogP0.07
Rot. Bonds6

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol (PubChem CID 54472265) has the molecular formula C14H21N7O4 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol
PubChem CID54472265
Molecular FormulaC14H21N7O4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol
SMILESCC(C)C/N=N/OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N7O4/c1-7(2)3-19-20-24-4-8-10(22)11(23)14(25-8)21-6-18-9-12(15)16-5-17-13(9)21/h5-8,10-11,14,22-23H,3-4H2,1-2H3,(H2,15,16,17)/b20-19+/t8-,10-,11-,14-/m1/s1
InChIKeyXJDZKSKMGRKJEN-BBIGXTPNSA-N
XLogP0.07
TPSA153.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E)-2-(2-methylpropylidene)hydrazinyl]oxymethyl]oxolane-3,4-diol
CID 53344784
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol (CID 54472265) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol is CC(C)C/N=N/OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol?
The InChIKey is XJDZKSKMGRKJEN-BBIGXTPNSA-N. The full InChI is InChI=1S/C14H21N7O4/c1-7(2)3-19-20-24-4-8-10(22)11(23)14(25-8)21-6-18-9-12(15)16-5-17-13(9)21/h5-8,10-11,14,22-23H,3-4H2,1-2H3,(H2,15,16,17)/b20-19+/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol has a molecular weight of 351.37 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 54472265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).