3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide

C16H25N7O3 — CID 110153782

IUPAC3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide
SMILESCN(C(=O)CCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C16H25N7O3/c1-22(12(25)3-5-17)10-2-4-16(26,11(24)6-10)7-23-9-21-13-14(18)19-8-20-15(13)23/h8-11,24,26H,2-7,17H2,1H3,(H2,18,19,20)/t10-,11+,16+/m0/s1
InChIKeyXGVDZNLWPCNFAP-LYOVBCGYSA-N
MW363.42 g/mol
LogP-1.14
Rot. Bonds5

About 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide

3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide (PubChem CID 110153782) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide
PubChem CID110153782
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide
SMILESCN(C(=O)CCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C16H25N7O3/c1-22(12(25)3-5-17)10-2-4-16(26,11(24)6-10)7-23-9-21-13-14(18)19-8-20-15(13)23/h8-11,24,26H,2-7,17H2,1H3,(H2,18,19,20)/t10-,11+,16+/m0/s1
InChIKeyXGVDZNLWPCNFAP-LYOVBCGYSA-N
XLogP-1.14
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide?
The IUPAC name of 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide (CID 110153782) is 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide.
What is the SMILES notation for 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide?
The canonical SMILES for 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide is CN(C(=O)CCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1.
What is the InChIKey of 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide?
The InChIKey is XGVDZNLWPCNFAP-LYOVBCGYSA-N. The full InChI is InChI=1S/C16H25N7O3/c1-22(12(25)3-5-17)10-2-4-16(26,11(24)6-10)7-23-9-21-13-14(18)19-8-20-15(13)23/h8-11,24,26H,2-7,17H2,1H3,(H2,18,19,20)/t10-,11+,16+/m0/s1.
What are the key properties of 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide?
3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide has a molecular weight of 363.42 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 110153782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).