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

C21H33N7O5 — CID 110135236

IUPACtert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H33N7O5/c1-21(2,3)33-20(32)22-9-8-14(29)26-12-6-7-13(17(31)16(12)30)28-11-25-15-18(27(4)5)23-10-24-19(15)28/h10-13,16-17,30-31H,6-9H2,1-5H3,(H,22,32)(H,26,29)/t12-,13-,16-,17-/m1/s1
InChIKeyAWOLYMHWFIREJR-BQGCOEIASA-N
MW463.54 g/mol
LogP0.35
Rot. Bonds6

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

tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate (PubChem CID 110135236) has the molecular formula C21H33N7O5 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
PubChem CID110135236
Molecular FormulaC21H33N7O5
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Nametert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H33N7O5/c1-21(2,3)33-20(32)22-9-8-14(29)26-12-6-7-13(17(31)16(12)30)28-11-25-15-18(27(4)5)23-10-24-19(15)28/h10-13,16-17,30-31H,6-9H2,1-5H3,(H,22,32)(H,26,29)/t12-,13-,16-,17-/m1/s1
InChIKeyAWOLYMHWFIREJR-BQGCOEIASA-N
XLogP0.35
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate (CID 110135236) is tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate is CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The InChIKey is AWOLYMHWFIREJR-BQGCOEIASA-N. The full InChI is InChI=1S/C21H33N7O5/c1-21(2,3)33-20(32)22-9-8-14(29)26-12-6-7-13(17(31)16(12)30)28-11-25-15-18(27(4)5)23-10-24-19(15)28/h10-13,16-17,30-31H,6-9H2,1-5H3,(H,22,32)(H,26,29)/t12-,13-,16-,17-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 110135236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).