9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine

C10H13N5O5P+ — CID 140503398

IUPAC9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1C[C@@H]2O[P+](O)(O)OC[C@H]2O1
InChIInChI=1S/C10H13N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7,16-17H,1-2H2,(H2,11,12,13)/q+1/t5-,6+,7?/m0/s1
InChIKeyGALSKSGVOKXDDK-GFCOJPQKSA-N
MW314.22 g/mol
LogP-0.23
Rot. Bonds1

About 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine

9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine (PubChem CID 140503398) has the molecular formula C10H13N5O5P+ and a molecular weight of 314.22 g/mol. Its IUPAC name is 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
PubChem CID140503398
Molecular FormulaC10H13N5O5P+
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1C[C@@H]2O[P+](O)(O)OC[C@H]2O1
InChIInChI=1S/C10H13N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7,16-17H,1-2H2,(H2,11,12,13)/q+1/t5-,6+,7?/m0/s1
InChIKeyGALSKSGVOKXDDK-GFCOJPQKSA-N
XLogP-0.23
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine with MolForge

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Related Compounds

9-(2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
CID 171320783
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028
9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine
CID 125125739
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
5-(6-aminopurin-9-yl)-2-[(E)-hydroxyiminomethyl]oxolan-3-ol
CID 20844825
9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-amine
CID 11081526
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine?
The IUPAC name of 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine (CID 140503398) is 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine.
What is the SMILES notation for 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine?
The canonical SMILES for 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine is Nc1ncnc2c1ncn2C1C[C@@H]2O[P+](O)(O)OC[C@H]2O1.
What is the InChIKey of 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine?
The InChIKey is GALSKSGVOKXDDK-GFCOJPQKSA-N. The full InChI is InChI=1S/C10H13N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7,16-17H,1-2H2,(H2,11,12,13)/q+1/t5-,6+,7?/m0/s1.
What are the key properties of 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine?
9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine has a molecular weight of 314.22 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine is sourced from PubChem (CID 140503398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).