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

C26H29N5O5S — CID 118446191

IUPACO-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[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]1O
InChIInChI=1S/C26H29N5O5S/c1-33-13-18-10-19(24(23(18)32)36-26(37)30-9-8-27-15-30)20-11-31(16-35-12-17-6-4-3-5-7-17)22-21(20)28-14-29-25(22)34-2/h3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3/t18-,19+,23-,24+/m1/s1
InChIKeyJYUZFCQMEKRCQV-LZFFWASXSA-N
MW523.62 g/mol
LogP3.14
Rot. Bonds9

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

O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (PubChem CID 118446191) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
PubChem CID118446191
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC NameO-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[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]1O
InChIInChI=1S/C26H29N5O5S/c1-33-13-18-10-19(24(23(18)32)36-26(37)30-9-8-27-15-30)20-11-31(16-35-12-17-6-4-3-5-7-17)22-21(20)28-14-29-25(22)34-2/h3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3/t18-,19+,23-,24+/m1/s1
InChIKeyJYUZFCQMEKRCQV-LZFFWASXSA-N
XLogP3.14
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
The IUPAC name of O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate (CID 118446191) is O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
The canonical SMILES for O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[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]1O.
What is the InChIKey of O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
The InChIKey is JYUZFCQMEKRCQV-LZFFWASXSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-33-13-18-10-19(24(23(18)32)36-26(37)30-9-8-27-15-30)20-11-31(16-35-12-17-6-4-3-5-7-17)22-21(20)28-14-29-25(22)34-2/h3-9,11,14-15,18-19,23-24,32H,10,12-13,16H2,1-2H3/t18-,19+,23-,24+/m1/s1.
What are the key properties of O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate?
O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate has a molecular weight of 523.62 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,2R,3R,5S)-2-hydroxy-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate is sourced from PubChem (CID 118446191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).