2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)

C10H12BaN5O7P+2 — CID 135534510

IUPAC2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)
SMILESNc1nc2c(ncn2C2OC(CO)C3OP(=O)(O)OC32)c(=O)[nH]1.[Ba+2]
InChIInChI=1S/C10H12N5O7P.Ba/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6;/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17);/q;+2
InChIKeyYELKQOKFHXHKJB-UHFFFAOYSA-N
MW482.54 g/mol
LogP-1.90
Rot. Bonds2

About 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)

2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+) (PubChem CID 135534510) has the molecular formula C10H12BaN5O7P+2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+).

Molecular Properties

Compound Name2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)
PubChem CID135534510
Molecular FormulaC10H12BaN5O7P+2
Molecular Weight482.54 g/mol
Exact Mass482.95
IUPAC Name2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)
SMILESNc1nc2c(ncn2C2OC(CO)C3OP(=O)(O)OC32)c(=O)[nH]1.[Ba+2]
InChIInChI=1S/C10H12N5O7P.Ba/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6;/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17);/q;+2
InChIKeyYELKQOKFHXHKJB-UHFFFAOYSA-N
XLogP-1.90
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+) with MolForge

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Related Compounds

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
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,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
[(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
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
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)?
The IUPAC name of 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+) (CID 135534510) is 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+).
What is the SMILES notation for 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)?
The canonical SMILES for 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+) is Nc1nc2c(ncn2C2OC(CO)C3OP(=O)(O)OC32)c(=O)[nH]1.[Ba+2].
What is the InChIKey of 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)?
The InChIKey is YELKQOKFHXHKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O7P.Ba/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6;/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17);/q;+2.
What are the key properties of 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+)?
2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+) has a molecular weight of 482.54 g/mol, XLogP of -1.90, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-one;barium(2+) is sourced from PubChem (CID 135534510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).