4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide

C16H17N5O5S — CID 57397866

IUPAC4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)c1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C16H17N5O5S/c17-13-9-8(14(18)25)10(7-2-1-3-27-7)21(15(9)20-5-19-13)16-12(24)11(23)6(4-22)26-16/h1-3,5-6,11-12,16,22-24H,4H2,(H2,18,25)(H2,17,19,20)/t6-,11+,12-,16-/m0/s1
InChIKeyFJGSHLIEDFJZKC-NIVLEXSMSA-N
MW391.41 g/mol
LogP-0.55
Rot. Bonds4

About 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 57397866) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID57397866
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)c1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIInChI=1S/C16H17N5O5S/c17-13-9-8(14(18)25)10(7-2-1-3-27-7)21(15(9)20-5-19-13)16-12(24)11(23)6(4-22)26-16/h1-3,5-6,11-12,16,22-24H,4H2,(H2,18,25)(H2,17,19,20)/t6-,11+,12-,16-/m0/s1
InChIKeyFJGSHLIEDFJZKC-NIVLEXSMSA-N
XLogP-0.55
TPSA169.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 57397866) is 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide is NC(=O)c1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FJGSHLIEDFJZKC-NIVLEXSMSA-N. The full InChI is InChI=1S/C16H17N5O5S/c17-13-9-8(14(18)25)10(7-2-1-3-27-7)21(15(9)20-5-19-13)16-12(24)11(23)6(4-22)26-16/h1-3,5-6,11-12,16,22-24H,4H2,(H2,18,25)(H2,17,19,20)/t6-,11+,12-,16-/m0/s1.
What are the key properties of 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 391.41 g/mol, XLogP of -0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 57397866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).