[(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

C28H32N6O6 — CID 157450450

IUPAC[(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
SMILESCC(=O)CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCc5ccccc54)ncnc32)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C28H32N6O6/c1-16(35)12-30-27(36)37-13-20-22-23(40-28(2,3)39-22)26(38-20)34-15-33-21-24(31-14-32-25(21)34)29-11-10-18-9-8-17-6-4-5-7-19(17)18/h4-7,9,14-15,20,22-23,26H,8,10-13H2,1-3H3,(H,30,36)(H,29,31,32)/t20-,22?,23+,26-/m1/s1
InChIKeyBSSUHKDLCAJBNQ-WVBWZXASSA-N
MW548.60 g/mol
LogP3.00
Rot. Bonds9

About [(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

[(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 (PubChem CID 157450450) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157450450
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Name[(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
SMILESCC(=O)CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCc5ccccc54)ncnc32)[C@H]2OC(C)(C)OC12
InChIInChI=1S/C28H32N6O6/c1-16(35)12-30-27(36)37-13-20-22-23(40-28(2,3)39-22)26(38-20)34-15-33-21-24(31-14-32-25(21)34)29-11-10-18-9-8-17-6-4-5-7-19(17)18/h4-7,9,14-15,20,22-23,26H,8,10-13H2,1-3H3,(H,30,36)(H,29,31,32)/t20-,22?,23+,26-/m1/s1
InChIKeyBSSUHKDLCAJBNQ-WVBWZXASSA-N
XLogP3.00
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
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
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
[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
CID 160633762
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
[(4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate
CID 70882198
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
[(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 N-[(E)-benzylideneamino]carbamate
CID 10527663
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
methyl 2-[[4-[6-[(4-methoxyphenyl)methylsulfanyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxycarbonylamino]acetate
CID 135271615

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCc5ccccc54)ncnc32)[C@H]2OC(C)(C)OC12.
What is the InChIKey of [(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?
The InChIKey is BSSUHKDLCAJBNQ-WVBWZXASSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-16(35)12-30-27(36)37-13-20-22-23(40-28(2,3)39-22)26(38-20)34-15-33-21-24(31-14-32-25(21)34)29-11-10-18-9-8-17-6-4-5-7-19(17)18/h4-7,9,14-15,20,22-23,26H,8,10-13H2,1-3H3,(H,30,36)(H,29,31,32)/t20-,22?,23+,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 548.60 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157450450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).