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

C17H18N8O4 — CID 90986939

IUPAC(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=Nc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C17H18N8O4/c18-24-23-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)25(8-20-11)16-13(28)12(27)10(7-26)29-16/h1-5,8,10,12-13,16,26-28H,6-7H2,(H,19,21,22)/t10-,12+,13+,16-/m1/s1
InChIKeyNYLRHSJPRKXDLN-QOFRNUMZSA-N
MW398.38 g/mol
LogP0.99
Rot. Bonds6

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

(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 90986939) has the molecular formula C17H18N8O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID90986939
Molecular FormulaC17H18N8O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=Nc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C17H18N8O4/c18-24-23-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)25(8-20-11)16-13(28)12(27)10(7-26)29-16/h1-5,8,10,12-13,16,26-28H,6-7H2,(H,19,21,22)/t10-,12+,13+,16-/m1/s1
InChIKeyNYLRHSJPRKXDLN-QOFRNUMZSA-N
XLogP0.99
TPSA174.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 90986939) is (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is [N-]=[N+]=Nc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1.
What is the InChIKey of (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NYLRHSJPRKXDLN-QOFRNUMZSA-N. The full InChI is InChI=1S/C17H18N8O4/c18-24-23-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)25(8-20-11)16-13(28)12(27)10(7-26)29-16/h1-5,8,10,12-13,16,26-28H,6-7H2,(H,19,21,22)/t10-,12+,13+,16-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 398.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 90986939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).