1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

C25H42N8O4 — CID 118066324

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESCN(CCCNC(=O)Nc1cccc2c1CCCC2)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H42N8O4/c1-32(11-5-10-27-25(36)31-17-9-4-7-15-6-2-3-8-16(15)17)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33/h4,7,9,18-24,28-30,34-35H,2-3,5-6,8,10-14,26H2,1H3,(H2,27,31,36)/t18-,19?,20-,21-,22?,23?,24-/m1/s1
InChIKeyONVBWISWDACMMM-QAYGHVLUSA-N
MW518.66 g/mol
LogP-1.55
Rot. Bonds8

About 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 118066324) has the molecular formula C25H42N8O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID118066324
Molecular FormulaC25H42N8O4
Molecular Weight518.66 g/mol
Exact Mass518.33
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESCN(CCCNC(=O)Nc1cccc2c1CCCC2)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H42N8O4/c1-32(11-5-10-27-25(36)31-17-9-4-7-15-6-2-3-8-16(15)17)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33/h4,7,9,18-24,28-30,34-35H,2-3,5-6,8,10-14,26H2,1H3,(H2,27,31,36)/t18-,19?,20-,21-,22?,23?,24-/m1/s1
InChIKeyONVBWISWDACMMM-QAYGHVLUSA-N
XLogP-1.55
TPSA159.41 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 5-1.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 118066324) is 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is CN(CCCNC(=O)Nc1cccc2c1CCCC2)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is ONVBWISWDACMMM-QAYGHVLUSA-N. The full InChI is InChI=1S/C25H42N8O4/c1-32(11-5-10-27-25(36)31-17-9-4-7-15-6-2-3-8-16(15)17)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33/h4,7,9,18-24,28-30,34-35H,2-3,5-6,8,10-14,26H2,1H3,(H2,27,31,36)/t18-,19?,20-,21-,22?,23?,24-/m1/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 518.66 g/mol, XLogP of -1.55, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 118066324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).