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

C30H31N7O5S2 — CID 118446194

IUPACO-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
SMILESCOC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1
InChIInChI=1S/C30H31N7O5S2/c1-38-15-21-12-22(27(42-30(44)36-11-9-32-18-36)26(21)41-29(43)35-10-8-31-17-35)23-13-37(19-40-14-20-6-4-3-5-7-20)25-24(23)33-16-34-28(25)39-2/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3/t21-,22+,26-,27+/m1/s1
InChIKeyJTXRBCJLHBIAJK-IMIIGWPFSA-N
MW633.76 g/mol
LogP4.19
Rot. Bonds10

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

O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (PubChem CID 118446194) has the molecular formula C30H31N7O5S2 and a molecular weight of 633.76 g/mol. Its IUPAC name is O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
PubChem CID118446194
Molecular FormulaC30H31N7O5S2
Molecular Weight633.76 g/mol
Exact Mass633.18
IUPAC NameO-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
SMILESCOC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1
InChIInChI=1S/C30H31N7O5S2/c1-38-15-21-12-22(27(42-30(44)36-11-9-32-18-36)26(21)41-29(43)35-10-8-31-17-35)23-13-37(19-40-14-20-6-4-3-5-7-20)25-24(23)33-16-34-28(25)39-2/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3/t21-,22+,26-,27+/m1/s1
InChIKeyJTXRBCJLHBIAJK-IMIIGWPFSA-N
XLogP4.19
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
The IUPAC name of O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (CID 118446194) is O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
The canonical SMILES for O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is COC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@H](OC(=S)n2ccnc2)[C@@H]1OC(=S)n1ccnc1.
What is the InChIKey of O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
The InChIKey is JTXRBCJLHBIAJK-IMIIGWPFSA-N. The full InChI is InChI=1S/C30H31N7O5S2/c1-38-15-21-12-22(27(42-30(44)36-11-9-32-18-36)26(21)41-29(43)35-10-8-31-17-35)23-13-37(19-40-14-20-6-4-3-5-7-20)25-24(23)33-16-34-28(25)39-2/h3-11,13,16-18,21-22,26-27H,12,14-15,19H2,1-2H3/t21-,22+,26-,27+/m1/s1.
What are the key properties of O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate has a molecular weight of 633.76 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is sourced from PubChem (CID 118446194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).