9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate

C35H44N6O5 — CID 118147529

IUPAC9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate
SMILESCCCCCOC1C[C@H](n2cnc3c(NCCCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)O[C@@H]1CO
InChIInChI=1S/C35H44N6O5/c1-3-4-11-18-44-29-19-31(46-30(29)20-42)41-23-39-32-33(37-22-38-34(32)41)36-16-9-10-17-40(2)35(43)45-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-8,12-15,22-23,28-31,42H,3-4,9-11,16-21H2,1-2H3,(H,36,37,38)/t29?,30-,31-/m1/s1
InChIKeyNKVBLCSWVJPAPR-DGRDJXPTSA-N
MW628.77 g/mol
LogP5.75
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate (PubChem CID 118147529) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate
PubChem CID118147529
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate
SMILESCCCCCOC1C[C@H](n2cnc3c(NCCCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)O[C@@H]1CO
InChIInChI=1S/C35H44N6O5/c1-3-4-11-18-44-29-19-31(46-30(29)20-42)41-23-39-32-33(37-22-38-34(32)41)36-16-9-10-17-40(2)35(43)45-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-8,12-15,22-23,28-31,42H,3-4,9-11,16-21H2,1-2H3,(H,36,37,38)/t29?,30-,31-/m1/s1
InChIKeyNKVBLCSWVJPAPR-DGRDJXPTSA-N
XLogP5.75
TPSA123.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate
CID 72947065
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 70861996
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine
CID 58855570
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[2-[[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-2-oxoethyl] 4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 59439014
5-[6-[(10-hydroxy-9,10-dihydrophenanthren-9-yl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 585772
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
N-[(9S,10S)-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-9,10-dihydrophenanthren-9-yl]methanesulfonamide
CID 15450862

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate (CID 118147529) is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate is CCCCCOC1C[C@H](n2cnc3c(NCCCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)ncnc32)O[C@@H]1CO.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate?
The InChIKey is NKVBLCSWVJPAPR-DGRDJXPTSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-3-4-11-18-44-29-19-31(46-30(29)20-42)41-23-39-32-33(37-22-38-34(32)41)36-16-9-10-17-40(2)35(43)45-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28/h5-8,12-15,22-23,28-31,42H,3-4,9-11,16-21H2,1-2H3,(H,36,37,38)/t29?,30-,31-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate has a molecular weight of 628.77 g/mol, XLogP of 5.75, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate is sourced from PubChem (CID 118147529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).