2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide

C22H40N10O3 — CID 165172173

IUPAC2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
SMILESNC(=O)CN1CCCNCCNCCCN(CC(CO)CCn2cnc3c(=O)[nH]c(N)nc32)CC1
InChIInChI=1S/C22H40N10O3/c23-18(34)14-31-9-2-5-26-7-6-25-4-1-8-30(11-12-31)13-17(15-33)3-10-32-16-27-19-20(32)28-22(24)29-21(19)35/h16-17,25-26,33H,1-15H2,(H2,23,34)(H3,24,28,29,35)
InChIKeyCNOXNGLTAXSVTF-UHFFFAOYSA-N
MW492.63 g/mol
LogP-2.24
Rot. Bonds8

About 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide

2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide (PubChem CID 165172173) has the molecular formula C22H40N10O3 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
PubChem CID165172173
Molecular FormulaC22H40N10O3
Molecular Weight492.63 g/mol
Exact Mass492.33
IUPAC Name2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
SMILESNC(=O)CN1CCCNCCNCCCN(CC(CO)CCn2cnc3c(=O)[nH]c(N)nc32)CC1
InChIInChI=1S/C22H40N10O3/c23-18(34)14-31-9-2-5-26-7-6-25-4-1-8-30(11-12-31)13-17(15-33)3-10-32-16-27-19-20(32)28-22(24)29-21(19)35/h16-17,25-26,33H,1-15H2,(H2,23,34)(H3,24,28,29,35)
InChIKeyCNOXNGLTAXSVTF-UHFFFAOYSA-N
XLogP-2.24
TPSA183.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.63
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 140503718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The IUPAC name of 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide (CID 165172173) is 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide is NC(=O)CN1CCCNCCNCCCN(CC(CO)CCn2cnc3c(=O)[nH]c(N)nc32)CC1.
What is the InChIKey of 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The InChIKey is CNOXNGLTAXSVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N10O3/c23-18(34)14-31-9-2-5-26-7-6-25-4-1-8-30(11-12-31)13-17(15-33)3-10-32-16-27-19-20(32)28-22(24)29-21(19)35/h16-17,25-26,33H,1-15H2,(H2,23,34)(H3,24,28,29,35).
What are the key properties of 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide has a molecular weight of 492.63 g/mol, XLogP of -2.24, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide is sourced from PubChem (CID 165172173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).