benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate

C23H25N9O5 — CID 155804514

IUPACbenzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)NCCn2cnc3c(N)ncnc32)c(O)c(=O)[nH]1
InChIInChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
InChIKeyMEMCKKGWXCKHJK-UHFFFAOYSA-N
MW507.51 g/mol
LogP0.79
Rot. Bonds8

About benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate

benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate (PubChem CID 155804514) has the molecular formula C23H25N9O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
PubChem CID155804514
Molecular FormulaC23H25N9O5
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC Namebenzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)NCCn2cnc3c(N)ncnc32)c(O)c(=O)[nH]1
InChIInChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
InChIKeyMEMCKKGWXCKHJK-UHFFFAOYSA-N
XLogP0.79
TPSA203.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate (CID 155804514) is benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)NCCn2cnc3c(N)ncnc32)c(O)c(=O)[nH]1.
What is the InChIKey of benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
The InChIKey is MEMCKKGWXCKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35).
What are the key properties of benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate has a molecular weight of 507.51 g/mol, XLogP of 0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 155804514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).