2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride

C11H14ClN5O2S — CID 135565843

IUPAC2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride
SMILESCl.Nc1nc2c(Cc3ccsc3)c(N)[nH]c2c(=O)[nH]1.O
InChIInChI=1S/C11H11N5OS.ClH.H2O/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7;;/h1-2,4,14H,3,12H2,(H3,13,15,16,17);1H;1H2
InChIKeyVBKYPHWLFBRNLQ-UHFFFAOYSA-N
MW315.79 g/mol
LogP0.67
Rot. Bonds2

About 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride

2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride (PubChem CID 135565843) has the molecular formula C11H14ClN5O2S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride.

Molecular Properties

Compound Name2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride
PubChem CID135565843
Molecular FormulaC11H14ClN5O2S
Molecular Weight315.79 g/mol
Exact Mass315.06
IUPAC Name2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride
SMILESCl.Nc1nc2c(Cc3ccsc3)c(N)[nH]c2c(=O)[nH]1.O
InChIInChI=1S/C11H11N5OS.ClH.H2O/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7;;/h1-2,4,14H,3,12H2,(H3,13,15,16,17);1H;1H2
InChIKeyVBKYPHWLFBRNLQ-UHFFFAOYSA-N
XLogP0.67
TPSA145.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CI 972
CID 135418360
9-Deaza-9-(3-thienylmethyl)guanine
CID 135512468
CI-972 free base
CID 135418361
7-Thiophen-3-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135474205
2-Amino-7-thiophen-2-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135535919
2,6-Diamino-7-(thiophen-2-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 136179496
2,6-Diamino-7-benzyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 136179495
2,6-Diamino-3,5-dihydro-7-(phenylmethyl)-4H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135400900
2-Amino-6-fluoro-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135529450
2,6-Diamino-7-thiophen-2-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one; hydrochloride
CID 135789843
4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide
CID 147289622
2-amino-6-(5-chlorothiophen-2-yl)-5-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135656207

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride?
The IUPAC name of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride (CID 135565843) is 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride.
What is the SMILES notation for 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride?
The canonical SMILES for 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride is Cl.Nc1nc2c(Cc3ccsc3)c(N)[nH]c2c(=O)[nH]1.O.
What is the InChIKey of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride?
The InChIKey is VBKYPHWLFBRNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS.ClH.H2O/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7;;/h1-2,4,14H,3,12H2,(H3,13,15,16,17);1H;1H2.
What are the key properties of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride?
2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride has a molecular weight of 315.79 g/mol, XLogP of 0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 135565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).