disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione

C9H11N2Na2O7P — CID 11427650

IUPACdisodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@@H](OCP(=O)([O-])[O-])CO2)c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C9H13N2O7P.2Na/c12-7-1-2-11(9(13)10-7)8-3-6(4-17-8)18-5-19(14,15)16;;/h1-2,6,8H,3-5H2,(H,10,12,13)(H2,14,15,16);;/q;2*+1/p-2/t6-,8-;;/m1../s1
InChIKeyQTEDXNBKDYIPCU-QGTMZHJHSA-L
MW336.15 g/mol
LogP-8.28
Rot. Bonds4

About disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione

disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11427650) has the molecular formula C9H11N2Na2O7P and a molecular weight of 336.15 g/mol. Its IUPAC name is disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namedisodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID11427650
Molecular FormulaC9H11N2Na2O7P
Molecular Weight336.15 g/mol
Exact Mass336.01
IUPAC Namedisodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@@H](OCP(=O)([O-])[O-])CO2)c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C9H13N2O7P.2Na/c12-7-1-2-11(9(13)10-7)8-3-6(4-17-8)18-5-19(14,15)16;;/h1-2,6,8H,3-5H2,(H,10,12,13)(H2,14,15,16);;/q;2*+1/p-2/t6-,8-;;/m1../s1
InChIKeyQTEDXNBKDYIPCU-QGTMZHJHSA-L
XLogP-8.28
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 5-8.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 140695957
1-[(2R,4S)-4-(methylsulfonylmethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70364906
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
5-methyl-1-[(2R,4R)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54768279
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 15172860
trisodium;[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170997284
tetralithium;[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 155889710
dilithium;[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
CID 90473529
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
[(1S,2S)-2-(2,4-dioxopyrimidin-1-yl)cyclohexyl]oxymethylphosphonic acid
CID 101180478

Frequently Asked Questions

What is the IUPAC name of disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione (CID 11427650) is disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@@H](OCP(=O)([O-])[O-])CO2)c(=O)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QTEDXNBKDYIPCU-QGTMZHJHSA-L. The full InChI is InChI=1S/C9H13N2O7P.2Na/c12-7-1-2-11(9(13)10-7)8-3-6(4-17-8)18-5-19(14,15)16;;/h1-2,6,8H,3-5H2,(H,10,12,13)(H2,14,15,16);;/q;2*+1/p-2/t6-,8-;;/m1../s1.
What are the key properties of disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 336.15 g/mol, XLogP of -8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11427650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).