(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol

C30H29FN6O3 — CID 87662441

IUPAC(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
SMILESCONc1ncnc2c1ncn2[C@@H]1O[C@H](C(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1F
InChIInChI=1S/C30H29FN6O3/c1-39-36-27-23-28(34-17-33-27)37(18-35-23)29-22(31)24(38)25(40-29)26(32)30(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18,22,24-26,29,38H,32H2,1H3,(H,33,34,36)/t22-,24+,25+,26?,29-/m1/s1
InChIKeyZUORRBOBTFXKQZ-RTDDBZOYSA-N
MW540.60 g/mol
LogP3.76
Rot. Bonds8

About (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol

(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol (PubChem CID 87662441) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
PubChem CID87662441
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
SMILESCONc1ncnc2c1ncn2[C@@H]1O[C@H](C(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1F
InChIInChI=1S/C30H29FN6O3/c1-39-36-27-23-28(34-17-33-27)37(18-35-23)29-22(31)24(38)25(40-29)26(32)30(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18,22,24-26,29,38H,32H2,1H3,(H,33,34,36)/t22-,24+,25+,26?,29-/m1/s1
InChIKeyZUORRBOBTFXKQZ-RTDDBZOYSA-N
XLogP3.76
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 57300392
(2R,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 67281464
2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
CID 172874680
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-3-yl] methanesulfonate
CID 101029588
[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
CID 135307416
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
CID 21145682
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol (CID 87662441) is (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol is CONc1ncnc2c1ncn2[C@@H]1O[C@H](C(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1F.
What is the InChIKey of (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol?
The InChIKey is ZUORRBOBTFXKQZ-RTDDBZOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-39-36-27-23-28(34-17-33-27)37(18-35-23)29-22(31)24(38)25(40-29)26(32)30(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18,22,24-26,29,38H,32H2,1H3,(H,33,34,36)/t22-,24+,25+,26?,29-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol?
(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol has a molecular weight of 540.60 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 87662441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).