3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid

C21H25N5O5S — CID 58570647

IUPAC3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid
SMILESCc1nc(NCCC(=O)O)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H25N5O5S/c1-10-16(20-25-12-4-2-3-5-14(12)32-20)19(26-21(23-10)22-7-6-15(28)29)24-13-8-11(9-27)17(30)18(13)31/h2-5,11,13,17-18,27,30-31H,6-9H2,1H3,(H,28,29)(H2,22,23,24,26)/t11-,13-,17-,18+/m1/s1
InChIKeyGFFOTLVSNAJEPS-IBKQYLNMSA-N
MW459.53 g/mol
LogP1.46
Rot. Bonds8

About 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid

3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid (PubChem CID 58570647) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid
PubChem CID58570647
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid
SMILESCc1nc(NCCC(=O)O)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H25N5O5S/c1-10-16(20-25-12-4-2-3-5-14(12)32-20)19(26-21(23-10)22-7-6-15(28)29)24-13-8-11(9-27)17(30)18(13)31/h2-5,11,13,17-18,27,30-31H,6-9H2,1H3,(H,28,29)(H2,22,23,24,26)/t11-,13-,17-,18+/m1/s1
InChIKeyGFFOTLVSNAJEPS-IBKQYLNMSA-N
XLogP1.46
TPSA160.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid (CID 58570647) is 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid is Cc1nc(NCCC(=O)O)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid?
The InChIKey is GFFOTLVSNAJEPS-IBKQYLNMSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-10-16(20-25-12-4-2-3-5-14(12)32-20)19(26-21(23-10)22-7-6-15(28)29)24-13-8-11(9-27)17(30)18(13)31/h2-5,11,13,17-18,27,30-31H,6-9H2,1H3,(H,28,29)(H2,22,23,24,26)/t11-,13-,17-,18+/m1/s1.
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid?
3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid has a molecular weight of 459.53 g/mol, XLogP of 1.46, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 58570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).