[(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate

C28H27N5O7 — CID 123778106

IUPAC[(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc6c(c5)OCO6)ncnc43)[C@@H](O)C2O)cc1
InChIInChI=1S/C28H27N5O7/c1-16-2-4-17(5-3-16)7-9-22(34)37-12-21-24(35)25(36)28(40-21)33-14-32-23-26(30-13-31-27(23)33)29-11-18-6-8-19-20(10-18)39-15-38-19/h2-10,13-14,21,24-25,28,35-36H,11-12,15H2,1H3,(H,29,30,31)/t21-,24?,25+,28-/m1/s1
InChIKeyRYUSKXKHLIPWRM-NZENDAIASA-N
MW545.55 g/mol
LogP2.35
Rot. Bonds8

About [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate

[(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate (PubChem CID 123778106) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate
PubChem CID123778106
Molecular FormulaC28H27N5O7
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name[(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc6c(c5)OCO6)ncnc43)[C@@H](O)C2O)cc1
InChIInChI=1S/C28H27N5O7/c1-16-2-4-17(5-3-16)7-9-22(34)37-12-21-24(35)25(36)28(40-21)33-14-32-23-26(30-13-31-27(23)33)29-11-18-6-8-19-20(10-18)39-15-38-19/h2-10,13-14,21,24-25,28,35-36H,11-12,15H2,1H3,(H,29,30,31)/t21-,24?,25+,28-/m1/s1
InChIKeyRYUSKXKHLIPWRM-NZENDAIASA-N
XLogP2.35
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 50902646
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 50902466
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253871
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate (CID 123778106) is [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccc6c(c5)OCO6)ncnc43)[C@@H](O)C2O)cc1.
What is the InChIKey of [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is RYUSKXKHLIPWRM-NZENDAIASA-N. The full InChI is InChI=1S/C28H27N5O7/c1-16-2-4-17(5-3-16)7-9-22(34)37-12-21-24(35)25(36)28(40-21)33-14-32-23-26(30-13-31-27(23)33)29-11-18-6-8-19-20(10-18)39-15-38-19/h2-10,13-14,21,24-25,28,35-36H,11-12,15H2,1H3,(H,29,30,31)/t21-,24?,25+,28-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate?
[(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 545.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[6-(1,3-benzodioxol-5-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 123778106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).