[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C21H34N2O16P2S2 — CID 176612737

IUPAC[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C[C@]1(OC)[C@H](c2csc(C(N)=O)c2N)O[C@](C)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O
InChIInChI=1S/C21H34N2O16P2S2/c1-4-21(34-3)16(8-6-43-15(10(8)22)17(23)29)37-20(2,19(21)30)7-35-41(33,42)39-40(31,32)38-18-13(28)11(26)12(27)14(36-18)9(25)5-24/h4,6,9,11-14,16,18-19,24-28,30H,1,5,7,22H2,2-3H3,(H2,23,29)(H,31,32)(H,33,42)/t9-,11?,12?,13?,14?,16-,18?,19+,20+,21-,41?/m0/s1
InChIKeyKCRSNKJEBPEWDD-QPARVEJWSA-N
MW696.58 g/mol
LogP-2.28
Rot. Bonds13

About [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612737) has the molecular formula C21H34N2O16P2S2 and a molecular weight of 696.58 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
PubChem CID176612737
Molecular FormulaC21H34N2O16P2S2
Molecular Weight696.58 g/mol
Exact Mass696.08
IUPAC Name[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C[C@]1(OC)[C@H](c2csc(C(N)=O)c2N)O[C@](C)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O
InChIInChI=1S/C21H34N2O16P2S2/c1-4-21(34-3)16(8-6-43-15(10(8)22)17(23)29)37-20(2,19(21)30)7-35-41(33,42)39-40(31,32)38-18-13(28)11(26)12(27)14(36-18)9(25)5-24/h4,6,9,11-14,16,18-19,24-28,30H,1,5,7,22H2,2-3H3,(H2,23,29)(H,31,32)(H,33,42)/t9-,11?,12?,13?,14?,16-,18?,19+,20+,21-,41?/m0/s1
InChIKeyKCRSNKJEBPEWDD-QPARVEJWSA-N
XLogP-2.28
TPSA303.40 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.58
LogP ≤ 5-2.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612737) is [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=C[C@]1(OC)[C@H](c2csc(C(N)=O)c2N)O[C@](C)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O.
What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The InChIKey is KCRSNKJEBPEWDD-QPARVEJWSA-N. The full InChI is InChI=1S/C21H34N2O16P2S2/c1-4-21(34-3)16(8-6-43-15(10(8)22)17(23)29)37-20(2,19(21)30)7-35-41(33,42)39-40(31,32)38-18-13(28)11(26)12(27)14(36-18)9(25)5-24/h4,6,9,11-14,16,18-19,24-28,30H,1,5,7,22H2,2-3H3,(H2,23,29)(H,31,32)(H,33,42)/t9-,11?,12?,13?,14?,16-,18?,19+,20+,21-,41?/m0/s1.
What are the key properties of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 696.58 g/mol, XLogP of -2.28, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethenyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).