(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C19H18N4O4S — CID 71770929

IUPAC(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c1cc(-c3cccs3)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18N4O4S/c20-17-14-10-6-9(13-2-1-5-28-13)3-4-11(10)23(18(14)22-8-21-17)19-16(26)15(25)12(7-24)27-19/h1-6,8,12,15-16,19,24-26H,7H2,(H2,20,21,22)/t12-,15-,16-,19-/m1/s1
InChIKeyXGXWJYPKSYSHQN-BGIGGGFGSA-N
MW398.44 g/mol
LogP1.51
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71770929) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID71770929
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c1cc(-c3cccs3)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18N4O4S/c20-17-14-10-6-9(13-2-1-5-28-13)3-4-11(10)23(18(14)22-8-21-17)19-16(26)15(25)12(7-24)27-19/h1-6,8,12,15-16,19,24-26H,7H2,(H2,20,21,22)/t12-,15-,16-,19-/m1/s1
InChIKeyXGXWJYPKSYSHQN-BGIGGGFGSA-N
XLogP1.51
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57397914
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
2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292930
(2R,3R,4S,5R)-2-(4-amino-3-prop-1-en-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164618845
(2S,3R,4S,5S)-2-[6-amino-8-[2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163008748
(2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806837
4-amino-6-(4-bromophenyl)-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57401304
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292902
(2R,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70837587

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 71770929) is (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c1cc(-c3cccs3)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XGXWJYPKSYSHQN-BGIGGGFGSA-N. The full InChI is InChI=1S/C19H18N4O4S/c20-17-14-10-6-9(13-2-1-5-28-13)3-4-11(10)23(18(14)22-8-21-17)19-16(26)15(25)12(7-24)27-19/h1-6,8,12,15-16,19,24-26H,7H2,(H2,20,21,22)/t12-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 398.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71770929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).