[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

C11H20N2O10P2 — CID 23628543

IUPAC[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
SMILESCc1cn(CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H20N2O10P2/c1-8-2-13(11(15)12-10(8)14)3-9(4-22-6-24(16,17)18)5-23-7-25(19,20)21/h2,9H,3-7H2,1H3,(H,12,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyBJTLVNLRQWTCDQ-UHFFFAOYSA-N
MW402.23 g/mol
LogP-1.24
Rot. Bonds10

About [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid (PubChem CID 23628543) has the molecular formula C11H20N2O10P2 and a molecular weight of 402.23 g/mol. Its IUPAC name is [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
PubChem CID23628543
Molecular FormulaC11H20N2O10P2
Molecular Weight402.23 g/mol
Exact Mass402.06
IUPAC Name[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
SMILESCc1cn(CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H20N2O10P2/c1-8-2-13(11(15)12-10(8)14)3-9(4-22-6-24(16,17)18)5-23-7-25(19,20)21/h2,9H,3-7H2,1H3,(H,12,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyBJTLVNLRQWTCDQ-UHFFFAOYSA-N
XLogP-1.24
TPSA188.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
dilithium;5-methyl-1-[(2R)-2-(phosphonatomethoxy)propyl]pyrimidine-2,4-dione
CID 11659294
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
1-[(2S)-2-hydroxy-3-trityloxypropyl]-5-methylpyrimidine-2,4-dione
CID 124896644
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
1-[(2R)-2,4-dimethylhexyl]-5-methylpyrimidine-2,4-dione
CID 163296260
ethyl (2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoate
CID 101070065
cyanomethyl 2-amino-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate;hydrochloride
CID 154977941
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)furan-2-yl]oxymethylphosphonic acid
CID 143334289
[3-(2,4-dioxopyrimidin-1-yl)-2-fluoropropoxy]methylphosphonic acid
CID 56946660

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The IUPAC name of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid (CID 23628543) is [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The canonical SMILES for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid is Cc1cn(CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
The InChIKey is BJTLVNLRQWTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O10P2/c1-8-2-13(11(15)12-10(8)14)3-9(4-22-6-24(16,17)18)5-23-7-25(19,20)21/h2,9H,3-7H2,1H3,(H,12,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid?
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid has a molecular weight of 402.23 g/mol, XLogP of -1.24, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid is sourced from PubChem (CID 23628543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).