tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C25H32N6O8 — CID 136773331

IUPACtert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]cnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C25H32N6O8/c1-25(2,3)39-24(36)29-15(9-13-5-7-14(37-4)8-6-13)21(34)30-17-16(10-32)38-23(19(17)33)31-12-28-18-20(31)26-11-27-22(18)35/h5-8,11-12,15-17,19,23,32-33H,9-10H2,1-4H3,(H,29,36)(H,30,34)(H,26,27,35)/t15-,16+,17+,19+,23+/m0/s1
InChIKeyMEYRBTQNYDMNER-PXBBLBRZSA-N
MW544.57 g/mol
LogP-0.00
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 136773331) has the molecular formula C25H32N6O8 and a molecular weight of 544.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID136773331
Molecular FormulaC25H32N6O8
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]cnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C25H32N6O8/c1-25(2,3)39-24(36)29-15(9-13-5-7-14(37-4)8-6-13)21(34)30-17-16(10-32)38-23(19(17)33)31-12-28-18-20(31)26-11-27-22(18)35/h5-8,11-12,15-17,19,23,32-33H,9-10H2,1-4H3,(H,29,36)(H,30,34)(H,26,27,35)/t15-,16+,17+,19+,23+/m0/s1
InChIKeyMEYRBTQNYDMNER-PXBBLBRZSA-N
XLogP-0.00
TPSA189.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-6-acetamido-1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 118303851
[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid
CID 121442691
(2S)-2-amino-N-[(2S,3S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134692731
2-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 6602487
2-amino-N-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]pentanamide
CID 137061818
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride
CID 2724364
ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]oxolane-2-carboxylate
CID 22828229
N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134457085
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 136773331) is tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(=O)[nH]cnc43)O[C@@H]2CO)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is MEYRBTQNYDMNER-PXBBLBRZSA-N. The full InChI is InChI=1S/C25H32N6O8/c1-25(2,3)39-24(36)29-15(9-13-5-7-14(37-4)8-6-13)21(34)30-17-16(10-32)38-23(19(17)33)31-12-28-18-20(31)26-11-27-22(18)35/h5-8,11-12,15-17,19,23,32-33H,9-10H2,1-4H3,(H,29,36)(H,30,34)(H,26,27,35)/t15-,16+,17+,19+,23+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 544.57 g/mol, XLogP of -0.00, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 136773331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).