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

C9H10N2NaO8P — CID 56846221

IUPACsodium 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
SMILESO=c1ccn([C@H]2O[C@@H](CO)[C@H]3OP(=O)([O-])O[C@H]32)c(=O)[nH]1.[Na+]
InChIInChI=1S/C9H11N2O8P.Na/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14;/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14);/q;+1/p-1/t4-,6+,7+,8-;/m0./s1
InChIKeyLXUDDBXIXSYSRT-JCEIVDPDSA-M
MW328.15 g/mol
LogP-5.32
Rot. Bonds2

About 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

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 (PubChem CID 56846221) has the molecular formula C9H10N2NaO8P and a molecular weight of 328.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID56846221
Molecular FormulaC9H10N2NaO8P
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Namesodium 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
SMILESO=c1ccn([C@H]2O[C@@H](CO)[C@H]3OP(=O)([O-])O[C@H]32)c(=O)[nH]1.[Na+]
InChIInChI=1S/C9H11N2O8P.Na/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14;/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14);/q;+1/p-1/t4-,6+,7+,8-;/m0./s1
InChIKeyLXUDDBXIXSYSRT-JCEIVDPDSA-M
XLogP-5.32
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 5-5.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 11256235
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 102095543
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aS,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidine-2,4-dione
CID 125124799
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
CID 70523066
CID 70523066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ccn([C@H]2O[C@@H](CO)[C@H]3OP(=O)([O-])O[C@H]32)c(=O)[nH]1.[Na+].
What is the InChIKey of 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?
The InChIKey is LXUDDBXIXSYSRT-JCEIVDPDSA-M. The full InChI is InChI=1S/C9H11N2O8P.Na/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14;/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14);/q;+1/p-1/t4-,6+,7+,8-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 328.15 g/mol, XLogP of -5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56846221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).