[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium

About [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium

[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium (PubChem CID 102197506) has the molecular formula C12H22N4O13P3+ and a molecular weight of 523.25 g/mol. Its IUPAC name is [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium.

Molecular Properties

Compound Name	[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium
PubChem CID	102197506
Molecular Formula	C12H22N4O13P3+
Molecular Weight	523.25 g/mol
Exact Mass	523.04
IUPAC Name	[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium
SMILES	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1/C=C/C[NH3+]
InChI	InChI=1S/C12H21N4O13P3/c13-3-1-2-7-5-16(12(18)15-11(7)14)10-4-8(17)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5,8-10,17H,3-4,6,13H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/p+1/b2-1+/t8-,9+,10+/m0/s1
InChIKey	DRQXOMFZMHCLBF-HFVMFMDWSA-O
XLogP	-1.93
TPSA	277.83 Å²
H-Bond Donors	7
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.25
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	7
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 [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium?

The IUPAC name of [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium (CID 102197506) is [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium.

What is the SMILES notation for [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium?

The canonical SMILES for [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium is Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1/C=C/C[NH3+].

What is the InChIKey of [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium?

The InChIKey is DRQXOMFZMHCLBF-HFVMFMDWSA-O. The full InChI is InChI=1S/C12H21N4O13P3/c13-3-1-2-7-5-16(12(18)15-11(7)14)10-4-8(17)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5,8-10,17H,3-4,6,13H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/p+1/b2-1+/t8-,9+,10+/m0/s1.

What are the key properties of [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium?

[(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium has a molecular weight of 523.25 g/mol, XLogP of -1.93, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]azanium is sourced from PubChem (CID 102197506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).