[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

C53H61N9O14 — CID 136693302

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESNc1nc2c(ncn2COC(COC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)COC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C53H61N9O14/c54-49-60-45-44(46(63)61-49)57-35-62(45)36-76-41(33-70-47(64)42(58-52(68)74-31-39-21-9-3-10-22-39)25-13-15-27-55-50(66)72-29-37-17-5-1-6-18-37)34-71-48(65)43(59-53(69)75-32-40-23-11-4-12-24-40)26-14-16-28-56-51(67)73-30-38-19-7-2-8-20-38/h1-12,17-24,35,41-43H,13-16,25-34,36H2,(H,55,66)(H,56,67)(H,58,68)(H,59,69)(H3,54,60,61,63)/t42-,43-/m0/s1
InChIKeyLMDRPEORDQFWTC-MJPWBCPGSA-N
MW1048.12 g/mol
LogP5.91
Rot. Bonds29

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (PubChem CID 136693302) has the molecular formula C53H61N9O14 and a molecular weight of 1048.12 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
PubChem CID136693302
Molecular FormulaC53H61N9O14
Molecular Weight1048.12 g/mol
Exact Mass1047.43
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESNc1nc2c(ncn2COC(COC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)COC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C53H61N9O14/c54-49-60-45-44(46(63)61-49)57-35-62(45)36-76-41(33-70-47(64)42(58-52(68)74-31-39-21-9-3-10-22-39)25-13-15-27-55-50(66)72-29-37-17-5-1-6-18-37)34-71-48(65)43(59-53(69)75-32-40-23-11-4-12-24-40)26-14-16-28-56-51(67)73-30-38-19-7-2-8-20-38/h1-12,17-24,35,41-43H,13-16,25-34,36H2,(H,55,66)(H,56,67)(H,58,68)(H,59,69)(H3,54,60,61,63)/t42-,43-/m0/s1
InChIKeyLMDRPEORDQFWTC-MJPWBCPGSA-N
XLogP5.91
TPSA304.74 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.12
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 135531417
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
CID 6733670
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (CID 136693302) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is Nc1nc2c(ncn2COC(COC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)COC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is LMDRPEORDQFWTC-MJPWBCPGSA-N. The full InChI is InChI=1S/C53H61N9O14/c54-49-60-45-44(46(63)61-49)57-35-62(45)36-76-41(33-70-47(64)42(58-52(68)74-31-39-21-9-3-10-22-39)25-13-15-27-55-50(66)72-29-37-17-5-1-6-18-37)34-71-48(65)43(59-53(69)75-32-40-23-11-4-12-24-40)26-14-16-28-56-51(67)73-30-38-19-7-2-8-20-38/h1-12,17-24,35,41-43H,13-16,25-34,36H2,(H,55,66)(H,56,67)(H,58,68)(H,59,69)(H3,54,60,61,63)/t42-,43-/m0/s1.
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 1048.12 g/mol, XLogP of 5.91, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 136693302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).