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

C9H15N3NaO9P — CID 171377531

IUPACsodium;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
SMILESO.O.[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c([O-])n1.[Na+]
InChIInChI=1S/C9H12N3O7P.Na.2H2O/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7;;;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);;2*1H2/q;+1;;/p-1/t4-,6-,7-,8-;;;/m1.../s1
InChIKeyMQBJOGAAWUSEMZ-LLWADOMFSA-M
MW363.20 g/mol
LogP-6.44
Rot. Bonds2

About 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

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 (PubChem CID 171377531) has the molecular formula C9H15N3NaO9P and a molecular weight of 363.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID171377531
Molecular FormulaC9H15N3NaO9P
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Namesodium;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
SMILESO.O.[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c([O-])n1.[Na+]
InChIInChI=1S/C9H12N3O7P.Na.2H2O/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7;;;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);;2*1H2/q;+1;;/p-1/t4-,6-,7-,8-;;;/m1.../s1
InChIKeyMQBJOGAAWUSEMZ-LLWADOMFSA-M
XLogP-6.44
TPSA212.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 5-6.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
bis(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-aminopyrimidin-2-one);barium(2+)
CID 122164783
1-[(3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56965948
1-[(3aR,4R,6S,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 51396763
(1R,9S,10R,12R)-10-(hydroxymethyl)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-12-ol
CID 23229106
disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 131674894
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol;hydrochloride
CID 25050
potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
CID 176507774
sodium 1-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56846221
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
CID 131865007
CID 131865007
[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 46780086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O.O.[H]/N=c1\ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c([O-])n1.[Na+].
What is the InChIKey of 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?
The InChIKey is MQBJOGAAWUSEMZ-LLWADOMFSA-M. The full InChI is InChI=1S/C9H12N3O7P.Na.2H2O/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7;;;/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14);;2*1H2/q;+1;;/p-1/t4-,6-,7-,8-;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 363.20 g/mol, XLogP of -6.44, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171377531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).