disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione

C8H12N3Na2O6P — CID 11500754

IUPACdisodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CC(O)CNCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C8H14N3O6P.2Na/c12-6(3-9-5-18(15,16)17)4-11-2-1-7(13)10-8(11)14;;/h1-2,6,9,12H,3-5H2,(H,10,13,14)(H2,15,16,17);;/q;2*+1/p-2
InChIKeyLOMNNPGSZNIKCO-UHFFFAOYSA-L
MW323.15 g/mol
LogP-9.63
Rot. Bonds6

About disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione

disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione (PubChem CID 11500754) has the molecular formula C8H12N3Na2O6P and a molecular weight of 323.15 g/mol. Its IUPAC name is disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namedisodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione
PubChem CID11500754
Molecular FormulaC8H12N3Na2O6P
Molecular Weight323.15 g/mol
Exact Mass323.03
IUPAC Namedisodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CC(O)CNCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C8H14N3O6P.2Na/c12-6(3-9-5-18(15,16)17)4-11-2-1-7(13)10-8(11)14;;/h1-2,6,9,12H,3-5H2,(H,10,13,14)(H2,15,16,17);;/q;2*+1/p-2
InChIKeyLOMNNPGSZNIKCO-UHFFFAOYSA-L
XLogP-9.63
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 5-9.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;hydrate
CID 6431744
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
CID 56946660
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 162789611
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
2-(2,4-dioxopyrimidin-1-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 83030551
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
N-carbamoyl-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 63812524

Frequently Asked Questions

What is the IUPAC name of disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione?
The IUPAC name of disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione (CID 11500754) is disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione?
The canonical SMILES for disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione is O=c1ccn(CC(O)CNCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione?
The InChIKey is LOMNNPGSZNIKCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14N3O6P.2Na/c12-6(3-9-5-18(15,16)17)4-11-2-1-7(13)10-8(11)14;;/h1-2,6,9,12H,3-5H2,(H,10,13,14)(H2,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione?
disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione has a molecular weight of 323.15 g/mol, XLogP of -9.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[2-hydroxy-3-(phosphonatomethylamino)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11500754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).