[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate

C28H38N6O8 — CID 135995164

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](C)C(=O)OCC(COC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H38N6O8/c1-16(2)18(5)25(36)39-12-20(42-15-34-14-30-22-23(34)32-27(29)33-24(22)35)13-40-26(37)21(17(3)4)31-28(38)41-11-19-9-7-6-8-10-19/h6-10,14,16-18,20-21H,11-13,15H2,1-5H3,(H,31,38)(H3,29,32,33,35)/t18-,20?,21+/m0/s1
InChIKeyXHTKAWQNLADZJB-MNBHBKLXSA-N
MW586.65 g/mol
LogP2.37
Rot. Bonds14

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate (PubChem CID 135995164) has the molecular formula C28H38N6O8 and a molecular weight of 586.65 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate
PubChem CID135995164
Molecular FormulaC28H38N6O8
Molecular Weight586.65 g/mol
Exact Mass586.28
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate
SMILESCC(C)[C@H](C)C(=O)OCC(COC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H38N6O8/c1-16(2)18(5)25(36)39-12-20(42-15-34-14-30-22-23(34)32-27(29)33-24(22)35)13-40-26(37)21(17(3)4)31-28(38)41-11-19-9-7-6-8-10-19/h6-10,14,16-18,20-21H,11-13,15H2,1-5H3,(H,31,38)(H3,29,32,33,35)/t18-,20?,21+/m0/s1
InChIKeyXHTKAWQNLADZJB-MNBHBKLXSA-N
XLogP2.37
TPSA189.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate (CID 135995164) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate is CC(C)[C@H](C)C(=O)OCC(COC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate?
The InChIKey is XHTKAWQNLADZJB-MNBHBKLXSA-N. The full InChI is InChI=1S/C28H38N6O8/c1-16(2)18(5)25(36)39-12-20(42-15-34-14-30-22-23(34)32-27(29)33-24(22)35)13-40-26(37)21(17(3)4)31-28(38)41-11-19-9-7-6-8-10-19/h6-10,14,16-18,20-21H,11-13,15H2,1-5H3,(H,31,38)(H3,29,32,33,35)/t18-,20?,21+/m0/s1.
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate has a molecular weight of 586.65 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 135995164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).