(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol

C22H28N7O7PS — CID 167638149

IUPAC(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol
SMILESC=C1N=C(N)C=CN1[C@@H]1S[C@H](COP(=O)(NCc2ccccc2)OCc2cnc([N+](=O)[O-])n2C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28N7O7PS/c1-14-26-18(23)8-9-28(14)21-20(31)19(30)17(38-21)13-36-37(34,25-10-15-6-4-3-5-7-15)35-12-16-11-24-22(27(16)2)29(32)33/h3-9,11,17,19-21,30-31H,1,10,12-13H2,2H3,(H2,23,26)(H,25,34)/t17-,19-,20+,21-,37?/m1/s1
InChIKeySWQFXVACEZHLOO-RUISMSNPSA-N
MW565.55 g/mol
LogP1.58
Rot. Bonds11

About (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol

(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol (PubChem CID 167638149) has the molecular formula C22H28N7O7PS and a molecular weight of 565.55 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol
PubChem CID167638149
Molecular FormulaC22H28N7O7PS
Molecular Weight565.55 g/mol
Exact Mass565.15
IUPAC Name(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol
SMILESC=C1N=C(N)C=CN1[C@@H]1S[C@H](COP(=O)(NCc2ccccc2)OCc2cnc([N+](=O)[O-])n2C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28N7O7PS/c1-14-26-18(23)8-9-28(14)21-20(31)19(30)17(38-21)13-36-37(34,25-10-15-6-4-3-5-7-15)35-12-16-11-24-22(27(16)2)29(32)33/h3-9,11,17,19-21,30-31H,1,10,12-13H2,2H3,(H2,23,26)(H,25,34)/t17-,19-,20+,21-,37?/m1/s1
InChIKeySWQFXVACEZHLOO-RUISMSNPSA-N
XLogP1.58
TPSA190.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol (CID 167638149) is (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol is C=C1N=C(N)C=CN1[C@@H]1S[C@H](COP(=O)(NCc2ccccc2)OCc2cnc([N+](=O)[O-])n2C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol?
The InChIKey is SWQFXVACEZHLOO-RUISMSNPSA-N. The full InChI is InChI=1S/C22H28N7O7PS/c1-14-26-18(23)8-9-28(14)21-20(31)19(30)17(38-21)13-36-37(34,25-10-15-6-4-3-5-7-15)35-12-16-11-24-22(27(16)2)29(32)33/h3-9,11,17,19-21,30-31H,1,10,12-13H2,2H3,(H2,23,26)(H,25,34)/t17-,19-,20+,21-,37?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol?
(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol has a molecular weight of 565.55 g/mol, XLogP of 1.58, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol is sourced from PubChem (CID 167638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).