(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

C20H23N4O7PS — CID 46872368

IUPAC(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1c1scc2c(N)ncnc12
InChIInChI=1S/C20H23N4O7PS/c1-20(26)17(25)14(30-18(20)16-15-12(9-33-16)19(21)24-10-23-15)8-29-32(27)28-7-4-13(31-32)11-2-5-22-6-3-11/h2-3,5-6,9-10,13-14,17-18,25-26H,4,7-8H2,1H3,(H2,21,23,24)/t13-,14+,17+,18-,20+,32?/m0/s1
InChIKeyWECJJMOQMIZYPH-WIKCWBCKSA-N
MW494.47 g/mol
LogP2.52
Rot. Bonds5

About (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 46872368) has the molecular formula C20H23N4O7PS and a molecular weight of 494.47 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
PubChem CID46872368
Molecular FormulaC20H23N4O7PS
Molecular Weight494.47 g/mol
Exact Mass494.10
IUPAC Name(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1c1scc2c(N)ncnc12
InChIInChI=1S/C20H23N4O7PS/c1-20(26)17(25)14(30-18(20)16-15-12(9-33-16)19(21)24-10-23-15)8-29-32(27)28-7-4-13(31-32)11-2-5-22-6-3-11/h2-3,5-6,9-10,13-14,17-18,25-26H,4,7-8H2,1H3,(H2,21,23,24)/t13-,14+,17+,18-,20+,32?/m0/s1
InChIKeyWECJJMOQMIZYPH-WIKCWBCKSA-N
XLogP2.52
TPSA159.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (CID 46872368) is (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1c1scc2c(N)ncnc12.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is WECJJMOQMIZYPH-WIKCWBCKSA-N. The full InChI is InChI=1S/C20H23N4O7PS/c1-20(26)17(25)14(30-18(20)16-15-12(9-33-16)19(21)24-10-23-15)8-29-32(27)28-7-4-13(31-32)11-2-5-22-6-3-11/h2-3,5-6,9-10,13-14,17-18,25-26H,4,7-8H2,1H3,(H2,21,23,24)/t13-,14+,17+,18-,20+,32?/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 494.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3-methyl-5-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 46872368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).