1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane

C9H13ClN3O8P — CID 122164789

IUPAC1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane
SMILESN.O=c1[nH]c(=O)n([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)cc1Cl
InChIInChI=1S/C9H10ClN2O8P.H3N/c10-3-1-12(9(15)11-7(3)14)8-5(13)6-4(19-8)2-18-21(16,17)20-6;/h1,4-6,8,13H,2H2,(H,16,17)(H,11,14,15);1H3/t4-,5-,6-,8-;/m1./s1
InChIKeyLEPDLQCRBSIIQK-HCXTZZCQSA-N
MW357.64 g/mol
LogP-0.87
Rot. Bonds1

About 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane

1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane (PubChem CID 122164789) has the molecular formula C9H13ClN3O8P and a molecular weight of 357.64 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane
PubChem CID122164789
Molecular FormulaC9H13ClN3O8P
Molecular Weight357.64 g/mol
Exact Mass357.01
IUPAC Name1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane
SMILESN.O=c1[nH]c(=O)n([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)cc1Cl
InChIInChI=1S/C9H10ClN2O8P.H3N/c10-3-1-12(9(15)11-7(3)14)8-5(13)6-4(19-8)2-18-21(16,17)20-6;/h1,4-6,8,13H,2H2,(H,16,17)(H,11,14,15);1H3/t4-,5-,6-,8-;/m1./s1
InChIKeyLEPDLQCRBSIIQK-HCXTZZCQSA-N
XLogP-0.87
TPSA175.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane with MolForge

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Related Compounds

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136503951
Cyclic di-GMP sodium
CID 166450463
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137227604
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 138388140
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 135961744
2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136606592
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane?
The IUPAC name of 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane (CID 122164789) is 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane.
What is the SMILES notation for 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane?
The canonical SMILES for 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane is N.O=c1[nH]c(=O)n([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)cc1Cl.
What is the InChIKey of 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane?
The InChIKey is LEPDLQCRBSIIQK-HCXTZZCQSA-N. The full InChI is InChI=1S/C9H10ClN2O8P.H3N/c10-3-1-12(9(15)11-7(3)14)8-5(13)6-4(19-8)2-18-21(16,17)20-6;/h1,4-6,8,13H,2H2,(H,16,17)(H,11,14,15);1H3/t4-,5-,6-,8-;/m1./s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane?
1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane has a molecular weight of 357.64 g/mol, XLogP of -0.87, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane is sourced from PubChem (CID 122164789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).