[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 101108711) has the molecular formula C12H21N3O11P2 and a molecular weight of 445.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID	101108711
Molecular Formula	C12H21N3O11P2
Molecular Weight	445.26 g/mol
Exact Mass	445.07
IUPAC Name	[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILES	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OC
InChI	InChI=1S/C12H21N3O11P2/c1-3-23-28(20,21)26-10-7(6-24-27(18,19)22-2)25-11(9(10)16)15-5-4-8(13)14-12(15)17/h4-5,7,9-11,16H,3,6H2,1-2H3,(H,18,19)(H,20,21)(H2,13,14,17)/t7-,9-,10-,11-/m1/s1
InChIKey	MCUTZXQFSVFRFQ-QCNRFFRDSA-N
XLogP	-0.63
TPSA	201.89 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.26
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 101108711) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OC.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is MCUTZXQFSVFRFQ-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H21N3O11P2/c1-3-23-28(20,21)26-10-7(6-24-27(18,19)22-2)25-11(9(10)16)15-5-4-8(13)14-12(15)17/h4-5,7,9-11,16H,3,6H2,1-2H3,(H,18,19)(H,20,21)(H2,13,14,17)/t7-,9-,10-,11-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 445.26 g/mol, XLogP of -0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 101108711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).