tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate

C21H33N7O5 — CID 110145369

IUPACtert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NC[C@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C21H33N7O5/c1-21(2,3)33-20(32)23-7-5-4-6-14(30)24-9-12-8-13(29)16(17(12)31)28-11-27-15-18(22)25-10-26-19(15)28/h10-13,16-17,29,31H,4-9H2,1-3H3,(H,23,32)(H,24,30)(H2,22,25,26)/t12-,13-,16+,17+/m1/s1
InChIKeyGBODKSFZPDFTCL-OMNBBPDLSA-N
MW463.54 g/mol
LogP0.50
Rot. Bonds8

About tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate

tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate (PubChem CID 110145369) has the molecular formula C21H33N7O5 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate
PubChem CID110145369
Molecular FormulaC21H33N7O5
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Nametert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NC[C@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C21H33N7O5/c1-21(2,3)33-20(32)23-7-5-4-6-14(30)24-9-12-8-13(29)16(17(12)31)28-11-27-15-18(22)25-10-26-19(15)28/h10-13,16-17,29,31H,4-9H2,1-3H3,(H,23,32)(H,24,30)(H2,22,25,26)/t12-,13-,16+,17+/m1/s1
InChIKeyGBODKSFZPDFTCL-OMNBBPDLSA-N
XLogP0.50
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate (CID 110145369) is tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)NC[C@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)[C@H]1O.
What is the InChIKey of tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate?
The InChIKey is GBODKSFZPDFTCL-OMNBBPDLSA-N. The full InChI is InChI=1S/C21H33N7O5/c1-21(2,3)33-20(32)23-7-5-4-6-14(30)24-9-12-8-13(29)16(17(12)31)28-11-27-15-18(22)25-10-26-19(15)28/h10-13,16-17,29,31H,4-9H2,1-3H3,(H,23,32)(H,24,30)(H2,22,25,26)/t12-,13-,16+,17+/m1/s1.
What are the key properties of tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate?
tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(1R,2S,3S,4R)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methylamino]-5-oxopentyl]carbamate is sourced from PubChem (CID 110145369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).