9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate

C32H36N6O5 — CID 72947065

IUPAC9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](OC/C=C/CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CO)O1
InChIInChI=1S/C32H36N6O5/c33-30-29-31(36-19-35-30)38(20-37-29)28-16-26(27(17-39)43-28)41-15-9-3-1-2-8-14-34-32(40)42-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h3-7,9-13,19-20,25-28,39H,1-2,8,14-18H2,(H,34,40)(H2,33,35,36)/b9-3+/t26-,27+,28+/m0/s1
InChIKeyWAPPKRXKWOQUHR-KLIXVUCSSA-N
MW584.68 g/mol
LogP4.34
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate

9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate (PubChem CID 72947065) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate
PubChem CID72947065
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](OC/C=C/CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CO)O1
InChIInChI=1S/C32H36N6O5/c33-30-29-31(36-19-35-30)38(20-37-29)28-16-26(27(17-39)43-28)41-15-9-3-1-2-8-14-34-32(40)42-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h3-7,9-13,19-20,25-28,39H,1-2,8,14-18H2,(H,34,40)(H2,33,35,36)/b9-3+/t26-,27+,28+/m0/s1
InChIKeyWAPPKRXKWOQUHR-KLIXVUCSSA-N
XLogP4.34
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-(hydroxymethyl)-4-pentoxyoxolan-2-yl]purin-6-yl]amino]butyl]-N-methylcarbamate
CID 118147529
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
CID 10572883
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
CID 3011908
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate?
The IUPAC name of 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) is 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate is Nc1ncnc2c1ncn2[C@H]1C[C@H](OC/C=C/CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CO)O1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate?
The InChIKey is WAPPKRXKWOQUHR-KLIXVUCSSA-N. The full InChI is InChI=1S/C32H36N6O5/c33-30-29-31(36-19-35-30)38(20-37-29)28-16-26(27(17-39)43-28)41-15-9-3-1-2-8-14-34-32(40)42-18-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h3-7,9-13,19-20,25-28,39H,1-2,8,14-18H2,(H,34,40)(H2,33,35,36)/b9-3+/t26-,27+,28+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate has a molecular weight of 584.68 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(E)-7-[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyhept-5-enyl]carbamate is sourced from PubChem (CID 72947065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).