(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C19H21N5O4 — CID 70038007

IUPAC(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=CCc1nc(N)nc2c1nc(-c1ccccc1)n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O4/c1-2-6-11-13-17(23-19(20)21-11)24(16(22-13)10-7-4-3-5-8-10)18-15(27)14(26)12(9-25)28-18/h2-5,7-8,12,14-15,18,25-27H,1,6,9H2,(H2,20,21,23)/t12-,14-,15-,18?/m1/s1
InChIKeyQQBBZTVGBZDABX-PZGKNFOESA-N
MW383.41 g/mol
LogP0.42
Rot. Bonds5

About (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70038007) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70038007
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=CCc1nc(N)nc2c1nc(-c1ccccc1)n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O4/c1-2-6-11-13-17(23-19(20)21-11)24(16(22-13)10-7-4-3-5-8-10)18-15(27)14(26)12(9-25)28-18/h2-5,7-8,12,14-15,18,25-27H,1,6,9H2,(H2,20,21,23)/t12-,14-,15-,18?/m1/s1
InChIKeyQQBBZTVGBZDABX-PZGKNFOESA-N
XLogP0.42
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-(methylaminomethyl)oxolane-3,4-diol
CID 66855798
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid
CID 136511192
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
CID 51349359
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
CID 175676804

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 70038007) is (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is C=CCc1nc(N)nc2c1nc(-c1ccccc1)n2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QQBBZTVGBZDABX-PZGKNFOESA-N. The full InChI is InChI=1S/C19H21N5O4/c1-2-6-11-13-17(23-19(20)21-11)24(16(22-13)10-7-4-3-5-8-10)18-15(27)14(26)12(9-25)28-18/h2-5,7-8,12,14-15,18,25-27H,1,6,9H2,(H2,20,21,23)/t12-,14-,15-,18?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 383.41 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70038007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).