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-(4-phenoxyphenyl)urea

C27H40N8O5 — CID 90369973

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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea (PubChem CID 90369973) has the molecular formula C27H40N8O5 and a molecular weight of 556.67 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-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 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-(4-phenoxyphenyl)urea
• PubChem CID: 90369973
• Molecular Formula: C27H40N8O5
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.31
• IUPAC Name: 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-(4-phenoxyphenyl)urea
• SMILES: CN(CCCNC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H40N8O5/c1-34(14-20-22(36)23(37)26(40-20)35-16-32-21-24(28)30-15-31-25(21)35)13-5-12-29-27(38)33-17-8-10-19(11-9-17)39-18-6-3-2-4-7-18/h2-4,6-11,20-26,30-32,36-37H,5,12-16,28H2,1H3,(H2,29,33,38)/t20-,21?,22-,23-,24?,25?,26-/m1/s1
• InChIKey: FUEBHWIKPUBALA-MKAFPEBVSA-N
• XLogP: -0.64
• TPSA: 168.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea (CID 90369973) 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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea is CN(CCCNC(=O)Nc1ccc(Oc2ccccc2)cc1)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-(4-phenoxyphenyl)urea?

The InChIKey is FUEBHWIKPUBALA-MKAFPEBVSA-N. The full InChI is InChI=1S/C27H40N8O5/c1-34(14-20-22(36)23(37)26(40-20)35-16-32-21-24(28)30-15-31-25(21)35)13-5-12-29-27(38)33-17-8-10-19(11-9-17)39-18-6-3-2-4-7-18/h2-4,6-11,20-26,30-32,36-37H,5,12-16,28H2,1H3,(H2,29,33,38)/t20-,21?,22-,23-,24?,25?,26-/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-(4-phenoxyphenyl)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-(4-phenoxyphenyl)urea has a molecular weight of 556.67 g/mol, XLogP of -0.64, 10 rotatable bonds, 8 hydrogen bond donors, and 11 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-(4-phenoxyphenyl)urea is sourced from PubChem (CID 90369973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).