(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid

C14H17N3O3S — CID 930203

IUPAC(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
SMILESC[C@H](O)[C@H](Nc1ncnc2sc3c(c12)CCCC3)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-7(18)11(14(19)20)17-12-10-8-4-2-3-5-9(8)21-13(10)16-6-15-12/h6-7,11,18H,2-5H2,1H3,(H,19,20)(H,15,16,17)/t7-,11-/m0/s1
InChIKeyDLDAZCLCBBIQGQ-CPCISQLKSA-N
MW307.38 g/mol
LogP1.82
Rot. Bonds4

About (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid

(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 930203) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
PubChem CID930203
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
SMILESC[C@H](O)[C@H](Nc1ncnc2sc3c(c12)CCCC3)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-7(18)11(14(19)20)17-12-10-8-4-2-3-5-9(8)21-13(10)16-6-15-12/h6-7,11,18H,2-5H2,1H3,(H,19,20)(H,15,16,17)/t7-,11-/m0/s1
InChIKeyDLDAZCLCBBIQGQ-CPCISQLKSA-N
XLogP1.82
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 133285551
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid (CID 930203) is (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid is C[C@H](O)[C@H](Nc1ncnc2sc3c(c12)CCCC3)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?
The InChIKey is DLDAZCLCBBIQGQ-CPCISQLKSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-7(18)11(14(19)20)17-12-10-8-4-2-3-5-9(8)21-13(10)16-6-15-12/h6-7,11,18H,2-5H2,1H3,(H,19,20)(H,15,16,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 930203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).