2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one

C18H19N5O6 — CID 135665264

IUPAC2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
SMILESCOc1ccc(C2OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O2)cc1
InChIInChI=1S/C18H19N5O6/c1-26-9-4-2-8(3-5-9)17-28-12-10(6-24)27-16(13(12)29-17)23-7-20-11-14(23)21-18(19)22-15(11)25/h2-5,7,10,12-13,16-17,24H,6H2,1H3,(H3,19,21,22,25)
InChIKeyIPNIAJRSLVXLTJ-UHFFFAOYSA-N
MW401.38 g/mol
LogP0.08
Rot. Bonds4

About 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one

2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one (PubChem CID 135665264) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
PubChem CID135665264
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
SMILESCOc1ccc(C2OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O2)cc1
InChIInChI=1S/C18H19N5O6/c1-26-9-4-2-8(3-5-9)17-28-12-10(6-24)27-16(13(12)29-17)23-7-20-11-14(23)21-18(19)22-15(11)25/h2-5,7,10,12-13,16-17,24H,6H2,1H3,(H3,19,21,22,25)
InChIKeyIPNIAJRSLVXLTJ-UHFFFAOYSA-N
XLogP0.08
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11111800
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid
CID 135464486
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(3aR,6R,6aR)-4-(6-chloropurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;propane
CID 143846604
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one (CID 135665264) is 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one is COc1ccc(C2OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O2)cc1.
What is the InChIKey of 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
The InChIKey is IPNIAJRSLVXLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c1-26-9-4-2-8(3-5-9)17-28-12-10(6-24)27-16(13(12)29-17)23-7-20-11-14(23)21-18(19)22-15(11)25/h2-5,7,10,12-13,16-17,24H,6H2,1H3,(H3,19,21,22,25).
What are the key properties of 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one has a molecular weight of 401.38 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[6-(hydroxymethyl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one is sourced from PubChem (CID 135665264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).