[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C29H34N6O7 — CID 135509752

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(COCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C29H34N6O7/c1-19(2)23(32-29(38)41-14-21-11-7-4-8-12-21)27(37)40-16-22(15-39-13-20-9-5-3-6-10-20)42-18-35-17-31-24-25(35)33-28(30)34-26(24)36/h3-12,17,19,22-23H,13-16,18H2,1-2H3,(H,32,38)(H3,30,33,34,36)/t22?,23-/m0/s1
InChIKeySXEBNLPSNLWZOV-WCSIJFPASA-N
MW578.63 g/mol
LogP2.76
Rot. Bonds14

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 135509752) has the molecular formula C29H34N6O7 and a molecular weight of 578.63 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID135509752
Molecular FormulaC29H34N6O7
Molecular Weight578.63 g/mol
Exact Mass578.25
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(COCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C29H34N6O7/c1-19(2)23(32-29(38)41-14-21-11-7-4-8-12-21)27(37)40-16-22(15-39-13-20-9-5-3-6-10-20)42-18-35-17-31-24-25(35)33-28(30)34-26(24)36/h3-12,17,19,22-23H,13-16,18H2,1-2H3,(H,32,38)(H3,30,33,34,36)/t22?,23-/m0/s1
InChIKeySXEBNLPSNLWZOV-WCSIJFPASA-N
XLogP2.76
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 135509752) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(COCc1ccccc1)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is SXEBNLPSNLWZOV-WCSIJFPASA-N. The full InChI is InChI=1S/C29H34N6O7/c1-19(2)23(32-29(38)41-14-21-11-7-4-8-12-21)27(37)40-16-22(15-39-13-20-9-5-3-6-10-20)42-18-35-17-31-24-25(35)33-28(30)34-26(24)36/h3-12,17,19,22-23H,13-16,18H2,1-2H3,(H,32,38)(H3,30,33,34,36)/t22?,23-/m0/s1.
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 578.63 g/mol, XLogP of 2.76, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 135509752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).