[[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H15ClN5O12P3S — CID 118683809

IUPAC[[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1ncnc2c([C@@H]3O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(N=[N+]=[N-])[C@@H](O)[C@H]3Cl)csc12
InChIInChI=1S/C12H15ClN5O12P3S/c1-5-10-8(16-4-15-5)6(2-34-10)9-7(13)11(19)12(28-9,17-18-14)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,7,9,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t7-,9-,11-,12+/m0/s1
InChIKeyPGCRADHGZHDNDU-JMWNJNDNSA-N
MW581.72 g/mol
LogP2.39
Rot. Bonds9

About [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118683809) has the molecular formula C12H15ClN5O12P3S and a molecular weight of 581.72 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID118683809
Molecular FormulaC12H15ClN5O12P3S
Molecular Weight581.72 g/mol
Exact Mass580.93
IUPAC Name[[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1ncnc2c([C@@H]3O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(N=[N+]=[N-])[C@@H](O)[C@H]3Cl)csc12
InChIInChI=1S/C12H15ClN5O12P3S/c1-5-10-8(16-4-15-5)6(2-34-10)9-7(13)11(19)12(28-9,17-18-14)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,7,9,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t7-,9-,11-,12+/m0/s1
InChIKeyPGCRADHGZHDNDU-JMWNJNDNSA-N
XLogP2.39
TPSA263.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118683809) is [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1ncnc2c([C@@H]3O[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(N=[N+]=[N-])[C@@H](O)[C@H]3Cl)csc12.
What is the InChIKey of [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PGCRADHGZHDNDU-JMWNJNDNSA-N. The full InChI is InChI=1S/C12H15ClN5O12P3S/c1-5-10-8(16-4-15-5)6(2-34-10)9-7(13)11(19)12(28-9,17-18-14)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,7,9,11,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)/t7-,9-,11-,12+/m0/s1.
What are the key properties of [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 581.72 g/mol, XLogP of 2.39, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5S)-2-azido-4-chloro-3-hydroxy-5-(4-methylthieno[3,2-d]pyrimidin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118683809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).