1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea

C24H34N8O4 — CID 56951878

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1
InChIInChI=1S/C24H34N8O4/c1-14(2)31(10-4-9-26-24(35)30-16-7-5-15(3)6-8-16)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32/h5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35)/t17-,19-,20-,23-/m1/s1
InChIKeyKQTSVJQPAVOUSL-ZDXOVATRSA-N
MW498.59 g/mol
LogP1.26
Rot. Bonds9

About 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea

1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea (PubChem CID 56951878) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea
PubChem CID56951878
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1
InChIInChI=1S/C24H34N8O4/c1-14(2)31(10-4-9-26-24(35)30-16-7-5-15(3)6-8-16)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32/h5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35)/t17-,19-,20-,23-/m1/s1
InChIKeyKQTSVJQPAVOUSL-ZDXOVATRSA-N
XLogP1.26
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.26
H-Bond Donors ≤ 55
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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea (CID 56951878) is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea?
The InChIKey is KQTSVJQPAVOUSL-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-14(2)31(10-4-9-26-24(35)30-16-7-5-15(3)6-8-16)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32/h5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35)/t17-,19-,20-,23-/m1/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea?
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea has a molecular weight of 498.59 g/mol, XLogP of 1.26, 9 rotatable bonds, 5 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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 56951878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).