[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate

C39H44N8O13 — CID 161201898

IUPAC[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2C2CC(OC(=O)NCC(=O)NCC(=O)OCc3ccccc3)C(COC(=O)CCC(=O)NCC(=O)OCc3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C39H44N8O13/c1-23(2)36(53)45-38-44-35-34(37(54)46-38)43-22-47(35)30-15-26(60-39(55)42-16-29(49)41-18-33(52)57-20-25-11-7-4-8-12-25)27(59-30)21-58-31(50)14-13-28(48)40-17-32(51)56-19-24-9-5-3-6-10-24/h3-12,22-23,26-27,30H,13-21H2,1-2H3,(H,40,48)(H,41,49)(H,42,55)(H2,44,45,46,53,54)
InChIKeyNAOULTRKXPTVFJ-UHFFFAOYSA-N
MW832.82 g/mol
LogP1.14
Rot. Bonds19

About [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate

[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate (PubChem CID 161201898) has the molecular formula C39H44N8O13 and a molecular weight of 832.82 g/mol. Its IUPAC name is [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate.

Molecular Properties

Compound Name[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
PubChem CID161201898
Molecular FormulaC39H44N8O13
Molecular Weight832.82 g/mol
Exact Mass832.30
IUPAC Name[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2C2CC(OC(=O)NCC(=O)NCC(=O)OCc3ccccc3)C(COC(=O)CCC(=O)NCC(=O)OCc3ccccc3)O2)c(=O)[nH]1
InChIInChI=1S/C39H44N8O13/c1-23(2)36(53)45-38-44-35-34(37(54)46-38)43-22-47(35)30-15-26(60-39(55)42-16-29(49)41-18-33(52)57-20-25-11-7-4-8-12-25)27(59-30)21-58-31(50)14-13-28(48)40-17-32(51)56-19-24-9-5-3-6-10-24/h3-12,22-23,26-27,30H,13-21H2,1-2H3,(H,40,48)(H,41,49)(H,42,55)(H2,44,45,46,53,54)
InChIKeyNAOULTRKXPTVFJ-UHFFFAOYSA-N
XLogP1.14
TPSA277.33 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.82
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate
CID 136610371
2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 159133038
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
4-[(2S,3R,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136690097
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
benzyl (2E)-2-[2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-ylidene]acetate
CID 170586975
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,3S,5R)-3-benzoyloxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
CID 138962904
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 157256401

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
The IUPAC name of [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate (CID 161201898) is [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate.
What is the SMILES notation for [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
The canonical SMILES for [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate is CC(C)C(=O)Nc1nc2c(ncn2C2CC(OC(=O)NCC(=O)NCC(=O)OCc3ccccc3)C(COC(=O)CCC(=O)NCC(=O)OCc3ccccc3)O2)c(=O)[nH]1.
What is the InChIKey of [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
The InChIKey is NAOULTRKXPTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O13/c1-23(2)36(53)45-38-44-35-34(37(54)46-38)43-22-47(35)30-15-26(60-39(55)42-16-29(49)41-18-33(52)57-20-25-11-7-4-8-12-25)27(59-30)21-58-31(50)14-13-28(48)40-17-32(51)56-19-24-9-5-3-6-10-24/h3-12,22-23,26-27,30H,13-21H2,1-2H3,(H,40,48)(H,41,49)(H,42,55)(H2,44,45,46,53,54).
What are the key properties of [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate?
[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate has a molecular weight of 832.82 g/mol, XLogP of 1.14, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate is sourced from PubChem (CID 161201898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).