[(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid

C13H21N2O8P — CID 170291832

IUPAC[(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid
SMILESCO[C@H]([C@H](OC)[C@@]1(OC)CC1CP(=O)(O)O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O8P/c1-21-10(13(23-3)6-8(13)7-24(18,19)20)11(22-2)15-5-4-9(16)14-12(15)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,14,16,17)(H2,18,19,20)/t8?,10-,11+,13+/m0/s1
InChIKeyBLQJDWJYUVIZHE-DUQDJFPFSA-N
MW364.29 g/mol
LogP-0.72
Rot. Bonds8

About [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid

[(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid (PubChem CID 170291832) has the molecular formula C13H21N2O8P and a molecular weight of 364.29 g/mol. Its IUPAC name is [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid.

Molecular Properties

Compound Name[(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid
PubChem CID170291832
Molecular FormulaC13H21N2O8P
Molecular Weight364.29 g/mol
Exact Mass364.10
IUPAC Name[(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid
SMILESCO[C@H]([C@H](OC)[C@@]1(OC)CC1CP(=O)(O)O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O8P/c1-21-10(13(23-3)6-8(13)7-24(18,19)20)11(22-2)15-5-4-9(16)14-12(15)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,14,16,17)(H2,18,19,20)/t8?,10-,11+,13+/m0/s1
InChIKeyBLQJDWJYUVIZHE-DUQDJFPFSA-N
XLogP-0.72
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid?
The IUPAC name of [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid (CID 170291832) is [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid.
What is the SMILES notation for [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid?
The canonical SMILES for [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid is CO[C@H]([C@H](OC)[C@@]1(OC)CC1CP(=O)(O)O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid?
The InChIKey is BLQJDWJYUVIZHE-DUQDJFPFSA-N. The full InChI is InChI=1S/C13H21N2O8P/c1-21-10(13(23-3)6-8(13)7-24(18,19)20)11(22-2)15-5-4-9(16)14-12(15)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,14,16,17)(H2,18,19,20)/t8?,10-,11+,13+/m0/s1.
What are the key properties of [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid?
[(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid has a molecular weight of 364.29 g/mol, XLogP of -0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,2R)-2-(2,4-dioxopyrimidin-1-yl)-1,2-dimethoxyethyl]-2-methoxycyclopropyl]methylphosphonic acid is sourced from PubChem (CID 170291832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).