1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid

C18H26N3O7P — CID 70119771

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid
SMILESCc1ccccc1COP(N)O.Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O5.C8H12NO2P/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8;1-7-4-2-3-5-8(7)6-11-12(9)10/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16);2-5,10H,6,9H2,1H3/t6-,7+,8+;/m0./s1
InChIKeyMKXPDRVEFROXRR-HNPMAXIBSA-N
MW427.39 g/mol
LogP0.18
Rot. Bonds5

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid (PubChem CID 70119771) has the molecular formula C18H26N3O7P and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid
PubChem CID70119771
Molecular FormulaC18H26N3O7P
Molecular Weight427.39 g/mol
Exact Mass427.15
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid
SMILESCc1ccccc1COP(N)O.Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O5.C8H12NO2P/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8;1-7-4-2-3-5-8(7)6-11-12(9)10/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16);2-5,10H,6,9H2,1H3/t6-,7+,8+;/m0./s1
InChIKeyMKXPDRVEFROXRR-HNPMAXIBSA-N
XLogP0.18
TPSA160.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid (CID 70119771) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid is Cc1ccccc1COP(N)O.Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid?
The InChIKey is MKXPDRVEFROXRR-HNPMAXIBSA-N. The full InChI is InChI=1S/C10H14N2O5.C8H12NO2P/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8;1-7-4-2-3-5-8(7)6-11-12(9)10/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16);2-5,10H,6,9H2,1H3/t6-,7+,8+;/m0./s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid has a molecular weight of 427.39 g/mol, XLogP of 0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-methylphenyl)methoxyphosphonamidous acid is sourced from PubChem (CID 70119771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).