N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C20H30N8O3 — CID 90747238

IUPACN-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)NC1CC(n2cnc3c(N)nc(/N=N/CC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C20H30N8O3/c1-2-14(29)24-12-8-13(17(31)16(12)30)28-10-22-15-18(21)25-20(26-19(15)28)27-23-9-11-6-4-3-5-7-11/h10-13,16-17,30-31H,2-9H2,1H3,(H,24,29)(H2,21,25,26)/b27-23+
InChIKeyCKBJOMUISDPQTM-SLEBQGDGSA-N
MW430.51 g/mol
LogP1.63
Rot. Bonds6

About N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 90747238) has the molecular formula C20H30N8O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID90747238
Molecular FormulaC20H30N8O3
Molecular Weight430.51 g/mol
Exact Mass430.24
IUPAC NameN-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)NC1CC(n2cnc3c(N)nc(/N=N/CC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C20H30N8O3/c1-2-14(29)24-12-8-13(17(31)16(12)30)28-10-22-15-18(21)25-20(26-19(15)28)27-23-9-11-6-4-3-5-7-11/h10-13,16-17,30-31H,2-9H2,1H3,(H,24,29)(H2,21,25,26)/b27-23+
InChIKeyCKBJOMUISDPQTM-SLEBQGDGSA-N
XLogP1.63
TPSA163.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

CID 501517
CID 501517
CID 11574573
CID 11574573
CID 46874090
CID 46874090
CID 70681088
CID 70681088
CID 501518
CID 501518
CID 44284223
CID 44284223
CID 44348716
CID 44348716
CID 44452401
CID 44452401
CID 44601609
CID 44601609
CID 70677099
CID 70677099
CID 76318139
CID 76318139
CID 156013906
CID 156013906

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 90747238) is N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)NC1CC(n2cnc3c(N)nc(/N=N/CC4CCCCC4)nc32)C(O)C1O.
What is the InChIKey of N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is CKBJOMUISDPQTM-SLEBQGDGSA-N. The full InChI is InChI=1S/C20H30N8O3/c1-2-14(29)24-12-8-13(17(31)16(12)30)28-10-22-15-18(21)25-20(26-19(15)28)27-23-9-11-6-4-3-5-7-11/h10-13,16-17,30-31H,2-9H2,1H3,(H,24,29)(H2,21,25,26)/b27-23+.
What are the key properties of N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 430.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 90747238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).