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

C13H16N6O5 — CID 70145053

IUPAC[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid
SMILESNc1nc(N(C(=O)O)C2CC2)c2ncn(C3COC(CO)O3)c2n1
InChIInChI=1S/C13H16N6O5/c14-12-16-10-9(11(17-12)19(13(21)22)6-1-2-6)15-5-18(10)7-4-23-8(3-20)24-7/h5-8,20H,1-4H2,(H,21,22)(H2,14,16,17)
InChIKeyNOSVRQXTFXSMFS-UHFFFAOYSA-N
MW336.31 g/mol
LogP-0.08
Rot. Bonds4

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

[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid (PubChem CID 70145053) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid.

Molecular Properties

Compound Name[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid
PubChem CID70145053
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Name[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid
SMILESNc1nc(N(C(=O)O)C2CC2)c2ncn(C3COC(CO)O3)c2n1
InChIInChI=1S/C13H16N6O5/c14-12-16-10-9(11(17-12)19(13(21)22)6-1-2-6)15-5-18(10)7-4-23-8(3-20)24-7/h5-8,20H,1-4H2,(H,21,22)(H2,14,16,17)
InChIKeyNOSVRQXTFXSMFS-UHFFFAOYSA-N
XLogP-0.08
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid
CID 22986588
[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
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5H-imidazo[4,5-c]pyridin-6-one
CID 90890538
[5-[2-amino-6-(dimethylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
CID 19875293
[(2S,4R)-4-(6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 10037827
[(1R,4S)-4-[2-amino-6-[cyclopropyl(ethyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 57063501
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468

Frequently Asked Questions

What is the IUPAC name of [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid?
The IUPAC name of [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid (CID 70145053) is [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid.
What is the SMILES notation for [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid?
The canonical SMILES for [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid is Nc1nc(N(C(=O)O)C2CC2)c2ncn(C3COC(CO)O3)c2n1.
What is the InChIKey of [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid?
The InChIKey is NOSVRQXTFXSMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c14-12-16-10-9(11(17-12)19(13(21)22)6-1-2-6)15-5-18(10)7-4-23-8(3-20)24-7/h5-8,20H,1-4H2,(H,21,22)(H2,14,16,17).
What are the key properties of [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid?
[2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid has a molecular weight of 336.31 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]-cyclopropylcarbamic acid is sourced from PubChem (CID 70145053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).