N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

C38H36FN5O7 — CID 140552355

IUPACN-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOC1(OC)C=CC(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccccc2F)=CC1
InChIInChI=1S/C38H36FN5O7/c1-48-37(49-2)19-17-26(18-20-37)38(25-13-7-4-8-14-25,27-15-9-10-16-28(27)39)50-21-29-31(45)32(46)36(51-29)44-23-42-30-33(40-22-41-34(30)44)43-35(47)24-11-5-3-6-12-24/h3-19,22-23,29,31-32,36,45-46H,20-21H2,1-2H3,(H,40,41,43,47)/t29-,31-,32-,36-,38?/m1/s1
InChIKeyQAERUSPOBHKHHU-HAVYRWSWSA-N
MW693.73 g/mol
LogP4.67
Rot. Bonds11

About N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 140552355) has the molecular formula C38H36FN5O7 and a molecular weight of 693.73 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID140552355
Molecular FormulaC38H36FN5O7
Molecular Weight693.73 g/mol
Exact Mass693.26
IUPAC NameN-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOC1(OC)C=CC(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccccc2F)=CC1
InChIInChI=1S/C38H36FN5O7/c1-48-37(49-2)19-17-26(18-20-37)38(25-13-7-4-8-14-25,27-15-9-10-16-28(27)39)50-21-29-31(45)32(46)36(51-29)44-23-42-30-33(40-22-41-34(30)44)43-35(47)24-11-5-3-6-12-24/h3-19,22-23,29,31-32,36,45-46H,20-21H2,1-2H3,(H,40,41,43,47)/t29-,31-,32-,36-,38?/m1/s1
InChIKeyQAERUSPOBHKHHU-HAVYRWSWSA-N
XLogP4.67
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 57292552
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 140552355) is N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is COC1(OC)C=CC(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccccc2F)=CC1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is QAERUSPOBHKHHU-HAVYRWSWSA-N. The full InChI is InChI=1S/C38H36FN5O7/c1-48-37(49-2)19-17-26(18-20-37)38(25-13-7-4-8-14-25,27-15-9-10-16-28(27)39)50-21-29-31(45)32(46)36(51-29)44-23-42-30-33(40-22-41-34(30)44)43-35(47)24-11-5-3-6-12-24/h3-19,22-23,29,31-32,36,45-46H,20-21H2,1-2H3,(H,40,41,43,47)/t29-,31-,32-,36-,38?/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 693.73 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140552355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).