[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid

C9H15N2O7P — CID 90410581

IUPAC[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid
SMILESCO[C@@H](OC(C)Cn1c(=O)cc[nH]c1=O)P(=O)(O)O
InChIInChI=1S/C9H15N2O7P/c1-6(18-9(17-2)19(14,15)16)5-11-7(12)3-4-10-8(11)13/h3-4,6,9H,5H2,1-2H3,(H,10,13)(H2,14,15,16)/t6?,9-/m0/s1
InChIKeyCSDJVHJMIZWBJH-HSOSERFQSA-N
MW294.20 g/mol
LogP-0.95
Rot. Bonds6

About [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid

[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid (PubChem CID 90410581) has the molecular formula C9H15N2O7P and a molecular weight of 294.20 g/mol. Its IUPAC name is [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid.

Molecular Properties

Compound Name[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid
PubChem CID90410581
Molecular FormulaC9H15N2O7P
Molecular Weight294.20 g/mol
Exact Mass294.06
IUPAC Name[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid
SMILESCO[C@@H](OC(C)Cn1c(=O)cc[nH]c1=O)P(=O)(O)O
InChIInChI=1S/C9H15N2O7P/c1-6(18-9(17-2)19(14,15)16)5-11-7(12)3-4-10-8(11)13/h3-4,6,9H,5H2,1-2H3,(H,10,13)(H2,14,15,16)/t6?,9-/m0/s1
InChIKeyCSDJVHJMIZWBJH-HSOSERFQSA-N
XLogP-0.95
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid?
The IUPAC name of [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid (CID 90410581) is [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid.
What is the SMILES notation for [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid?
The canonical SMILES for [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid is CO[C@@H](OC(C)Cn1c(=O)cc[nH]c1=O)P(=O)(O)O.
What is the InChIKey of [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid?
The InChIKey is CSDJVHJMIZWBJH-HSOSERFQSA-N. The full InChI is InChI=1S/C9H15N2O7P/c1-6(18-9(17-2)19(14,15)16)5-11-7(12)3-4-10-8(11)13/h3-4,6,9H,5H2,1-2H3,(H,10,13)(H2,14,15,16)/t6?,9-/m0/s1.
What are the key properties of [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid?
[(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid has a molecular weight of 294.20 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-1-(2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yloxy-methoxymethyl]phosphonic acid is sourced from PubChem (CID 90410581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).