2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid

C20H22N4O5S — CID 175110755

IUPAC2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
SMILESCCC(c1ccccc1C(=O)O)[C@@H]1C[C@@H](C)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C20H22N4O5S/c1-3-10(11-6-4-5-7-12(11)18(26)27)13-8-9(2)17(29-13)24-15-14(30-20(24)28)16(25)23-19(21)22-15/h4-7,9-10,13,17H,3,8H2,1-2H3,(H,26,27)(H3,21,22,23,25)/t9-,10?,13+,17-/m1/s1
InChIKeyDXNBOOSGXNRNDN-ZTOQAFOMSA-N
MW430.49 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid

2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid (PubChem CID 175110755) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
PubChem CID175110755
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid
SMILESCCC(c1ccccc1C(=O)O)[C@@H]1C[C@@H](C)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C20H22N4O5S/c1-3-10(11-6-4-5-7-12(11)18(26)27)13-8-9(2)17(29-13)24-15-14(30-20(24)28)16(25)23-19(21)22-15/h4-7,9-10,13,17H,3,8H2,1-2H3,(H,26,27)(H3,21,22,23,25)/t9-,10?,13+,17-/m1/s1
InChIKeyDXNBOOSGXNRNDN-ZTOQAFOMSA-N
XLogP2.54
TPSA140.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid?
The IUPAC name of 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid (CID 175110755) is 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid.
What is the SMILES notation for 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid?
The canonical SMILES for 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid is CCC(c1ccccc1C(=O)O)[C@@H]1C[C@@H](C)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid?
The InChIKey is DXNBOOSGXNRNDN-ZTOQAFOMSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-3-10(11-6-4-5-7-12(11)18(26)27)13-8-9(2)17(29-13)24-15-14(30-20(24)28)16(25)23-19(21)22-15/h4-7,9-10,13,17H,3,8H2,1-2H3,(H,26,27)(H3,21,22,23,25)/t9-,10?,13+,17-/m1/s1.
What are the key properties of 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid?
2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid has a molecular weight of 430.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]propyl]benzoic acid is sourced from PubChem (CID 175110755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).