1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C18H24N3O6P — CID 70119778

IUPAC1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1ccccc1COP(N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C18H24N3O6P/c1-11-5-3-4-6-13(11)9-25-28(19)26-10-15-14(22)7-16(27-15)21-8-12(2)17(23)20-18(21)24/h3-6,8,14-16,22H,7,9-10,19H2,1-2H3,(H,20,23,24)/t14-,15+,16+,28?/m0/s1
InChIKeyZQBWHCQMIONRGG-SZKZWJIQSA-N
MW409.38 g/mol
LogP1.22
Rot. Bonds7

About 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 70119778) has the molecular formula C18H24N3O6P and a molecular weight of 409.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID70119778
Molecular FormulaC18H24N3O6P
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1ccccc1COP(N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C18H24N3O6P/c1-11-5-3-4-6-13(11)9-25-28(19)26-10-15-14(22)7-16(27-15)21-8-12(2)17(23)20-18(21)24/h3-6,8,14-16,22H,7,9-10,19H2,1-2H3,(H,20,23,24)/t14-,15+,16+,28?/m0/s1
InChIKeyZQBWHCQMIONRGG-SZKZWJIQSA-N
XLogP1.22
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 70119778) is 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1ccccc1COP(N)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZQBWHCQMIONRGG-SZKZWJIQSA-N. The full InChI is InChI=1S/C18H24N3O6P/c1-11-5-3-4-6-13(11)9-25-28(19)26-10-15-14(22)7-16(27-15)21-8-12(2)17(23)20-18(21)24/h3-6,8,14-16,22H,7,9-10,19H2,1-2H3,(H,20,23,24)/t14-,15+,16+,28?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 409.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[amino-[(2-methylphenyl)methoxy]phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70119778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).