O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate

C47H42N8O5S2 — CID 130443536

IUPACO-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate
SMILESCOc1ncnc2c([C@@H]3N[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(=S)n4ccnc4)[C@H]3OC(=S)n3ccnc3)cn(COCc3ccccc3)c12
InChIInChI=1S/C47H42N8O5S2/c1-56-44-41-39(50-29-51-44)37(26-55(41)32-57-27-33-14-6-2-7-15-33)40-43(60-46(62)54-25-23-49-31-54)42(59-45(61)53-24-22-48-30-53)38(52-40)28-58-47(34-16-8-3-9-17-34,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h2-26,29-31,38,40,42-43,52H,27-28,32H2,1H3/t38-,40+,42-,43+/m1/s1
InChIKeyYIQXIICCJQURNC-QZNZTQMDSA-N
MW863.04 g/mol
LogP7.47
Rot. Bonds14

About O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate

O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate (PubChem CID 130443536) has the molecular formula C47H42N8O5S2 and a molecular weight of 863.04 g/mol. Its IUPAC name is O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate
PubChem CID130443536
Molecular FormulaC47H42N8O5S2
Molecular Weight863.04 g/mol
Exact Mass862.27
IUPAC NameO-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate
SMILESCOc1ncnc2c([C@@H]3N[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(=S)n4ccnc4)[C@H]3OC(=S)n3ccnc3)cn(COCc3ccccc3)c12
InChIInChI=1S/C47H42N8O5S2/c1-56-44-41-39(50-29-51-44)37(26-55(41)32-57-27-33-14-6-2-7-15-33)40-43(60-46(62)54-25-23-49-31-54)42(59-45(61)53-24-22-48-30-53)38(52-40)28-58-47(34-16-8-3-9-17-34,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h2-26,29-31,38,40,42-43,52H,27-28,32H2,1H3/t38-,40+,42-,43+/m1/s1
InChIKeyYIQXIICCJQURNC-QZNZTQMDSA-N
XLogP7.47
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.04
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate?
The IUPAC name of O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate (CID 130443536) is O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate is COc1ncnc2c([C@@H]3N[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](OC(=S)n4ccnc4)[C@H]3OC(=S)n3ccnc3)cn(COCc3ccccc3)c12.
What is the InChIKey of O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate?
The InChIKey is YIQXIICCJQURNC-QZNZTQMDSA-N. The full InChI is InChI=1S/C47H42N8O5S2/c1-56-44-41-39(50-29-51-44)37(26-55(41)32-57-27-33-14-6-2-7-15-33)40-43(60-46(62)54-25-23-49-31-54)42(59-45(61)53-24-22-48-30-53)38(52-40)28-58-47(34-16-8-3-9-17-34,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h2-26,29-31,38,40,42-43,52H,27-28,32H2,1H3/t38-,40+,42-,43+/m1/s1.
What are the key properties of O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate?
O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate has a molecular weight of 863.04 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3R,4S,5S)-4-(imidazole-1-carbothioyloxy)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(trityloxymethyl)pyrrolidin-3-yl] imidazole-1-carbothioate is sourced from PubChem (CID 130443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).