2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C25H26N8O4 — CID 135508756

IUPAC2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C15H14N4O.C10H12N4O3/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h2-3,6-8,10H,4-5H2,1H3,(H,18,20);4-7,15H,1-3H2,(H,11,12,16)/t;6-,7+/m.0/s1
InChIKeySAHXGRYWCJUSBC-HLISZSCWSA-N
MW502.54 g/mol
LogP2.44
Rot. Bonds3

About 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135508756) has the molecular formula C25H26N8O4 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135508756
Molecular FormulaC25H26N8O4
Molecular Weight502.54 g/mol
Exact Mass502.21
IUPAC Name2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C15H14N4O.C10H12N4O3/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h2-3,6-8,10H,4-5H2,1H3,(H,18,20);4-7,15H,1-3H2,(H,11,12,16)/t;6-,7+/m.0/s1
InChIKeySAHXGRYWCJUSBC-HLISZSCWSA-N
XLogP2.44
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135508756) is 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is SAHXGRYWCJUSBC-HLISZSCWSA-N. The full InChI is InChI=1S/C15H14N4O.C10H12N4O3/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h2-3,6-8,10H,4-5H2,1H3,(H,18,20);4-7,15H,1-3H2,(H,11,12,16)/t;6-,7+/m.0/s1.
What are the key properties of 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 502.54 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135508756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).