[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone

C36H34N6O3 — CID 150387768

IUPAC[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
SMILESNC1(C(=O)c2ccccc2)N=CN=C2C1=NCN2[C@@]1(N)C[C@H](C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C36H34N6O3/c37-34(42-24-40-31-33(42)39-23-41-36(31,38)32(44)25-13-5-1-6-14-25)21-29(30(22-43)45-34)35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,23,29-30,43H,21-22,24,37-38H2/t29-,30+,34-,36?/m0/s1
InChIKeyHBBBXXDPCUUPJR-QJYLMHPMSA-N
MW598.71 g/mol
LogP3.72
Rot. Bonds8

About [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone

[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone (PubChem CID 150387768) has the molecular formula C36H34N6O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
PubChem CID150387768
Molecular FormulaC36H34N6O3
Molecular Weight598.71 g/mol
Exact Mass598.27
IUPAC Name[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
SMILESNC1(C(=O)c2ccccc2)N=CN=C2C1=NCN2[C@@]1(N)C[C@H](C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C36H34N6O3/c37-34(42-24-40-31-33(42)39-23-41-36(31,38)32(44)25-13-5-1-6-14-25)21-29(30(22-43)45-34)35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,23,29-30,43H,21-22,24,37-38H2/t29-,30+,34-,36?/m0/s1
InChIKeyHBBBXXDPCUUPJR-QJYLMHPMSA-N
XLogP3.72
TPSA138.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 162535210
[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 175775733
1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
CID 154519411
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 151228883
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433
(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 150545063
(2R,3R,4S,5R)-2-(6-amino-6-benzyl-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-3H-pteridin-4-one
CID 175071298
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
The IUPAC name of [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone (CID 150387768) is [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone.
What is the SMILES notation for [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
The canonical SMILES for [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone is NC1(C(=O)c2ccccc2)N=CN=C2C1=NCN2[C@@]1(N)C[C@H](C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
The InChIKey is HBBBXXDPCUUPJR-QJYLMHPMSA-N. The full InChI is InChI=1S/C36H34N6O3/c37-34(42-24-40-31-33(42)39-23-41-36(31,38)32(44)25-13-5-1-6-14-25)21-29(30(22-43)45-34)35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,23,29-30,43H,21-22,24,37-38H2/t29-,30+,34-,36?/m0/s1.
What are the key properties of [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone?
[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone has a molecular weight of 598.71 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone is sourced from PubChem (CID 150387768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).