(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane

C22H28F2N12O15P4S2 — CID 157098350

IUPAC(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane
SMILES[3H]P.[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.[N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H14FN6O12P3S.C11H11FN6O3S.H3P/c12-5-7(4-1-34-8-6(4)15-3-16-10(8)13)28-11(9(5)19,17-18-14)2-27-32(23,24)30-33(25,26)29-31(20,21)22;12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13;/h1,3,5,7,9,19H,2H2,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22);1,3,5,7,9,19-20H,2H2,(H2,13,15,16);1H3/t2*5-,7-,9-,11+;/m00./s1/i;;1T
InChIKeyAFLWRDAMSRLFSM-CZKDFZDJSA-N
MW928.57 g/mol
LogP2.49
Rot. Bonds12

About (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane

(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane (PubChem CID 157098350) has the molecular formula C22H28F2N12O15P4S2 and a molecular weight of 928.57 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane
PubChem CID157098350
Molecular FormulaC22H28F2N12O15P4S2
Molecular Weight928.57 g/mol
Exact Mass928.02
IUPAC Name(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane
SMILES[3H]P.[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.[N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H14FN6O12P3S.C11H11FN6O3S.H3P/c12-5-7(4-1-34-8-6(4)15-3-16-10(8)13)28-11(9(5)19,17-18-14)2-27-32(23,24)30-33(25,26)29-31(20,21)22;12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13;/h1,3,5,7,9,19H,2H2,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22);1,3,5,7,9,19-20H,2H2,(H2,13,15,16);1H3/t2*5-,7-,9-,11+;/m00./s1/i;;1T
InChIKeyAFLWRDAMSRLFSM-CZKDFZDJSA-N
XLogP2.49
TPSA440.09 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.57
LogP ≤ 52.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane with MolForge

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Related Compounds

(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118674190
[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118674206
[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118674208
(2R,3R,4R,5S)-5-(4-amino-2-fluorothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118674209
[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118674210
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118674213
[[(2R,3R,4R,5S)-2-azido-4-fluoro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118683804
(2R,3R,4R,5S)-2-azido-4-fluoro-2-(hydroxymethyl)-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-3-ol
CID 118683808
(2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482846
[(1R,3S,4S,5R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-1-cyano-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 132169950
[[(3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132169957
(1R,3S,4S,5R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-1-ethyl-4-fluoro-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 132169961

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane (CID 157098350) is (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane is [3H]P.[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.[N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane?
The InChIKey is AFLWRDAMSRLFSM-CZKDFZDJSA-N. The full InChI is InChI=1S/C11H14FN6O12P3S.C11H11FN6O3S.H3P/c12-5-7(4-1-34-8-6(4)15-3-16-10(8)13)28-11(9(5)19,17-18-14)2-27-32(23,24)30-33(25,26)29-31(20,21)22;12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13;/h1,3,5,7,9,19H,2H2,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22);1,3,5,7,9,19-20H,2H2,(H2,13,15,16);1H3/t2*5-,7-,9-,11+;/m00./s1/i;;1T.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane?
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane has a molecular weight of 928.57 g/mol, XLogP of 2.49, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tritiophosphane is sourced from PubChem (CID 157098350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).