pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

C25H35ClN7O5P — CID 134816760

IUPACpentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H35ClN7O5P/c1-5-6-7-12-37-24(35)25(3,4)32-39(36,31-23(34)18-8-10-19(26)11-9-18)16-38-17(2)13-33-15-30-20-21(27)28-14-29-22(20)33/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H2,27,28,29)(H2,31,32,34,36)/t17-,39?/m1/s1
InChIKeyUQAPINDGQHQTEV-ODBKVJQVSA-N
MW580.03 g/mol
LogP4.15
Rot. Bonds14

About pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 134816760) has the molecular formula C25H35ClN7O5P and a molecular weight of 580.03 g/mol. Its IUPAC name is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
PubChem CID134816760
Molecular FormulaC25H35ClN7O5P
Molecular Weight580.03 g/mol
Exact Mass579.21
IUPAC Namepentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H35ClN7O5P/c1-5-6-7-12-37-24(35)25(3,4)32-39(36,31-23(34)18-8-10-19(26)11-9-18)16-38-17(2)13-33-15-30-20-21(27)28-14-29-22(20)33/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H2,27,28,29)(H2,31,32,34,36)/t17-,39?/m1/s1
InChIKeyUQAPINDGQHQTEV-ODBKVJQVSA-N
XLogP4.15
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.03
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (CID 134816760) is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is UQAPINDGQHQTEV-ODBKVJQVSA-N. The full InChI is InChI=1S/C25H35ClN7O5P/c1-5-6-7-12-37-24(35)25(3,4)32-39(36,31-23(34)18-8-10-19(26)11-9-18)16-38-17(2)13-33-15-30-20-21(27)28-14-29-22(20)33/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H2,27,28,29)(H2,31,32,34,36)/t17-,39?/m1/s1.
What are the key properties of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?
pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 580.03 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 134816760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).