9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate

C36H43N7O7 — CID 167460996

IUPAC9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C36H43N7O7/c1-35(2,3)50-34(45)42-30-27-31(40-19-39-30)43(20-41-27)32-29-28(48-36(4,5)49-29)26(47-32)17-37-15-10-16-38-33(44)46-18-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6-9,11-14,19-20,25-26,28-29,32,37H,10,15-18H2,1-5H3,(H,38,44)(H,39,40,42,45)/t26-,28-,29-,32-/m1/s1
InChIKeyXIXJUHVMXBHTHD-DWCTZGTLSA-N
MW685.78 g/mol
LogP5.11
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate (PubChem CID 167460996) has the molecular formula C36H43N7O7 and a molecular weight of 685.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate
PubChem CID167460996
Molecular FormulaC36H43N7O7
Molecular Weight685.78 g/mol
Exact Mass685.32
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C36H43N7O7/c1-35(2,3)50-34(45)42-30-27-31(40-19-39-30)43(20-41-27)32-29-28(48-36(4,5)49-29)26(47-32)17-37-15-10-16-38-33(44)46-18-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6-9,11-14,19-20,25-26,28-29,32,37H,10,15-18H2,1-5H3,(H,38,44)(H,39,40,42,45)/t26-,28-,29-,32-/m1/s1
InChIKeyXIXJUHVMXBHTHD-DWCTZGTLSA-N
XLogP5.11
TPSA159.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
[(3aS,4R,6R)-4-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-oxopropyl)carbamate
CID 157450450
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
1-[9-[(4R,6R)-2,2-dimethyl-6-[(methylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 70880623
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-benzylpurin-6-yl]carbamate
CID 126586611
tert-butyl N-[2-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 130418527
tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 130419101
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
tert-butyl (2S)-4-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156706669

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate (CID 167460996) is 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate?
The InChIKey is XIXJUHVMXBHTHD-DWCTZGTLSA-N. The full InChI is InChI=1S/C36H43N7O7/c1-35(2,3)50-34(45)42-30-27-31(40-19-39-30)43(20-41-27)32-29-28(48-36(4,5)49-29)26(47-32)17-37-15-10-16-38-33(44)46-18-25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6-9,11-14,19-20,25-26,28-29,32,37H,10,15-18H2,1-5H3,(H,38,44)(H,39,40,42,45)/t26-,28-,29-,32-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate has a molecular weight of 685.78 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 167460996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).