2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid

C20H22N4O5S — CID 163070893

IUPAC2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C20H22N4O5S/c25-16(10-30-11-17(26)27)22-14-8-28-19-15(9-29-18(14)19)24-20-21-7-6-13(23-20)12-4-2-1-3-5-12/h1-7,14-15,18-19H,8-11H2,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15+,18-,19+/m0/s1
InChIKeyQKIZDPXGJJEEBU-QGWWYQLQSA-N
MW430.49 g/mol
LogP1.02
Rot. Bonds8

About 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 163070893) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID163070893
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C20H22N4O5S/c25-16(10-30-11-17(26)27)22-14-8-28-19-15(9-29-18(14)19)24-20-21-7-6-13(23-20)12-4-2-1-3-5-12/h1-7,14-15,18-19H,8-11H2,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15+,18-,19+/m0/s1
InChIKeyQKIZDPXGJJEEBU-QGWWYQLQSA-N
XLogP1.02
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[2-[[(3R,3aR,6S,6aS)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 162792234
4-oxo-4-[[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]butanoic acid
CID 73139114
4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
CID 11913311
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015
N-[(3S,3aR,6S,6aR)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 11912566
N-[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 73139431
N-[(3S,3aS,6R,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 162810394
N-[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]furan-2-carboxamide
CID 25390800
2-[1-[2-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]cyclopentyl]acetate
CID 11913312
5-[[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 11912794
5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 162795944
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 163070893) is 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccccc2)n1.
What is the InChIKey of 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QKIZDPXGJJEEBU-QGWWYQLQSA-N. The full InChI is InChI=1S/C20H22N4O5S/c25-16(10-30-11-17(26)27)22-14-8-28-19-15(9-29-18(14)19)24-20-21-7-6-13(23-20)12-4-2-1-3-5-12/h1-7,14-15,18-19H,8-11H2,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15+,18-,19+/m0/s1.
What are the key properties of 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 430.49 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 163070893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).