(3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol

C32H29N3O5S — CID 161487344

IUPAC(3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol
SMILESNc1ncnc2c(C3(O)O/C(=C/OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)scc12
InChIInChI=1S/C32H29N3O5S/c33-31-25-20-41-30(27(25)34-21-35-31)32(36)29(39-18-24-14-8-3-9-15-24)28(38-17-23-12-6-2-7-13-23)26(40-32)19-37-16-22-10-4-1-5-11-22/h1-15,19-21,28-29,36H,16-18H2,(H2,33,34,35)/b26-19+/t28-,29-,32?/m1/s1
InChIKeyWFDKIMULGNITFQ-MKSNOQAQSA-N
MW567.67 g/mol
LogP5.68
Rot. Bonds10

About (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol

(3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol (PubChem CID 161487344) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol.

Molecular Properties

Compound Name(3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol
PubChem CID161487344
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Name(3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol
SMILESNc1ncnc2c(C3(O)O/C(=C/OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)scc12
InChIInChI=1S/C32H29N3O5S/c33-31-25-20-41-30(27(25)34-21-35-31)32(36)29(39-18-24-14-8-3-9-15-24)28(38-17-23-12-6-2-7-13-23)26(40-32)19-37-16-22-10-4-1-5-11-22/h1-15,19-21,28-29,36H,16-18H2,(H2,33,34,35)/b26-19+/t28-,29-,32?/m1/s1
InChIKeyWFDKIMULGNITFQ-MKSNOQAQSA-N
XLogP5.68
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol?
The IUPAC name of (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol (CID 161487344) is (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol.
What is the SMILES notation for (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol?
The canonical SMILES for (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol is Nc1ncnc2c(C3(O)O/C(=C/OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)scc12.
What is the InChIKey of (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol?
The InChIKey is WFDKIMULGNITFQ-MKSNOQAQSA-N. The full InChI is InChI=1S/C32H29N3O5S/c33-31-25-20-41-30(27(25)34-21-35-31)32(36)29(39-18-24-14-8-3-9-15-24)28(38-17-23-12-6-2-7-13-23)26(40-32)19-37-16-22-10-4-1-5-11-22/h1-15,19-21,28-29,36H,16-18H2,(H2,33,34,35)/b26-19+/t28-,29-,32?/m1/s1.
What are the key properties of (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol?
(3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol has a molecular weight of 567.67 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5E)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-ol is sourced from PubChem (CID 161487344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).