1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid

C13H16N6O5 — CID 22986588

IUPAC1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid
SMILESNc1nc(NC2(C(=O)O)CC2)c2ncn(C3COC(CO)O3)c2n1
InChIInChI=1S/C13H16N6O5/c14-12-16-9(18-13(1-2-13)11(21)22)8-10(17-12)19(5-15-8)6-4-23-7(3-20)24-6/h5-7,20H,1-4H2,(H,21,22)(H3,14,16,17,18)
InChIKeyDOYKUKZEBYJTGY-UHFFFAOYSA-N
MW336.31 g/mol
LogP-0.70
Rot. Bonds5

About 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid

1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid (PubChem CID 22986588) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid
PubChem CID22986588
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Name1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid
SMILESNc1nc(NC2(C(=O)O)CC2)c2ncn(C3COC(CO)O3)c2n1
InChIInChI=1S/C13H16N6O5/c14-12-16-9(18-13(1-2-13)11(21)22)8-10(17-12)19(5-15-8)6-4-23-7(3-20)24-6/h5-7,20H,1-4H2,(H,21,22)(H3,14,16,17,18)
InChIKeyDOYKUKZEBYJTGY-UHFFFAOYSA-N
XLogP-0.70
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid
CID 70145053
[4-(6-amino-2-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145907
[(2R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methyl acetate
CID 118700032
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5H-imidazo[4,5-c]pyridin-6-one
CID 90890538
[(2S,4R)-4-(6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 10037827
[(2S,5R)-5-[2-amino-6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 56967848
CID 66741662
CID 66741662
[(2R,3S,5R)-5-[2-amino-6-(benzylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703950
[(2R,3S,5R)-5-[2-amino-6-(propylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703963

Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid (CID 22986588) is 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid is Nc1nc(NC2(C(=O)O)CC2)c2ncn(C3COC(CO)O3)c2n1.
What is the InChIKey of 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is DOYKUKZEBYJTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c14-12-16-9(18-13(1-2-13)11(21)22)8-10(17-12)19(5-15-8)6-4-23-7(3-20)24-6/h5-7,20H,1-4H2,(H,21,22)(H3,14,16,17,18).
What are the key properties of 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid?
1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22986588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).