tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate

C20H31N7O5 — CID 110145395

IUPACtert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H31N7O5/c1-20(2,3)32-19(31)22-8-4-5-13(28)26-11-6-7-12(16(30)15(11)29)27-10-25-14-17(21)23-9-24-18(14)27/h9-12,15-16,29-30H,4-8H2,1-3H3,(H,22,31)(H,26,28)(H2,21,23,24)/t11-,12-,15-,16-/m1/s1
InChIKeyJOUSIBGTWKYMSK-CZPYZCIJSA-N
MW449.51 g/mol
LogP0.25
Rot. Bonds6

About tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate (PubChem CID 110145395) has the molecular formula C20H31N7O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
PubChem CID110145395
Molecular FormulaC20H31N7O5
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Nametert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H31N7O5/c1-20(2,3)32-19(31)22-8-4-5-13(28)26-11-6-7-12(16(30)15(11)29)27-10-25-14-17(21)23-9-24-18(14)27/h9-12,15-16,29-30H,4-8H2,1-3H3,(H,22,31)(H,26,28)(H2,21,23,24)/t11-,12-,15-,16-/m1/s1
InChIKeyJOUSIBGTWKYMSK-CZPYZCIJSA-N
XLogP0.25
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.25
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-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate (CID 110145395) is tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
The InChIKey is JOUSIBGTWKYMSK-CZPYZCIJSA-N. The full InChI is InChI=1S/C20H31N7O5/c1-20(2,3)32-19(31)22-8-4-5-13(28)26-11-6-7-12(16(30)15(11)29)27-10-25-14-17(21)23-9-24-18(14)27/h9-12,15-16,29-30H,4-8H2,1-3H3,(H,22,31)(H,26,28)(H2,21,23,24)/t11-,12-,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate has a molecular weight of 449.51 g/mol, XLogP of 0.25, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 110145395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).