sodium 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]-4-iminopyrimidin-2-olate

C9H11N3NaO7P — CID 102057177

IUPACsodium 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]-4-iminopyrimidin-2-olate
SMILES[H]/N=c1\ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c([O-])n1.[Na+]
InChIInChI=1S/C9H12N3O7P.Na/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
InChIKeyRZAHVNCNTLFRHJ-IAIGYFSYSA-M
MW327.17 g/mol
LogP-4.79
Rot. Bonds1

About sodium 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]-4-iminopyrimidin-2-olate

sodium 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]-4-iminopyrimidin-2-olate (PubChem CID 102057177) has the molecular formula C9H11N3NaO7P and a molecular weight of 327.17 g/mol. Its IUPAC name is sodium 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]-4-iminopyrimidin-2-olate.

Molecular Properties

Compound Namesodium 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]-4-iminopyrimidin-2-olate
PubChem CID102057177
Molecular FormulaC9H11N3NaO7P
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Namesodium 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]-4-iminopyrimidin-2-olate
SMILES[H]/N=c1\ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c([O-])n1.[Na+]
InChIInChI=1S/C9H12N3O7P.Na/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
InChIKeyRZAHVNCNTLFRHJ-IAIGYFSYSA-M
XLogP-4.79
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 5-4.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium 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]-4-iminopyrimidin-2-olate with MolForge

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Related Compounds

sodium;1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-iminopyrimidin-2-olate;dihydrate
CID 171377531
potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
CID 176507774
(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
CID 118719189
5-amino-3-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)imidazole-4-carboxamide
CID 171320718
disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 131674894
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
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
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
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
Cyclic di-GMP sodium
CID 166450463

Frequently Asked Questions

What is the IUPAC name of sodium 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]-4-iminopyrimidin-2-olate?
The IUPAC name of sodium 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]-4-iminopyrimidin-2-olate (CID 102057177) is sodium 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]-4-iminopyrimidin-2-olate.
What is the SMILES notation for sodium 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]-4-iminopyrimidin-2-olate?
The canonical SMILES for sodium 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]-4-iminopyrimidin-2-olate is [H]/N=c1\ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c([O-])n1.[Na+].
What is the InChIKey of sodium 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]-4-iminopyrimidin-2-olate?
The InChIKey is RZAHVNCNTLFRHJ-IAIGYFSYSA-M. The full InChI is InChI=1S/C9H12N3O7P.Na/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1.
What are the key properties of sodium 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]-4-iminopyrimidin-2-olate?
sodium 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]-4-iminopyrimidin-2-olate has a molecular weight of 327.17 g/mol, XLogP of -4.79, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 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]-4-iminopyrimidin-2-olate is sourced from PubChem (CID 102057177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).