2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid

C35H50N8O15S3 — CID 137169913

IUPAC2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
SMILESNc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C35H50N8O15S3/c36-19(5-8-25(47)38-13-22(45)27(49)28(50)23(46)14-44)31(52)41-21(34(56)57)15-60-59-11-10-58-26(48)9-6-20(33(54)55)40-32(53)24-7-4-17(61-24)3-1-2-16-12-18-29(39-16)42-35(37)43-30(18)51/h4,7,12,19-23,27-28,44-46,49-50H,1-3,5-6,8-11,13-15,36H2,(H,38,47)(H,40,53)(H,41,52)(H,54,55)(H,56,57)(H4,37,39,42,43,51)
InChIKeyWPSVQODYILYHTR-UHFFFAOYSA-N
MW919.03 g/mol
LogP-2.81
Rot. Bonds28

About 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid

2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid (PubChem CID 137169913) has the molecular formula C35H50N8O15S3 and a molecular weight of 919.03 g/mol. Its IUPAC name is 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
PubChem CID137169913
Molecular FormulaC35H50N8O15S3
Molecular Weight919.03 g/mol
Exact Mass918.26
IUPAC Name2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid
SMILESNc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C35H50N8O15S3/c36-19(5-8-25(47)38-13-22(45)27(49)28(50)23(46)14-44)31(52)41-21(34(56)57)15-60-59-11-10-58-26(48)9-6-20(33(54)55)40-32(53)24-7-4-17(61-24)3-1-2-16-12-18-29(39-16)42-35(37)43-30(18)51/h4,7,12,19-23,27-28,44-46,49-50H,1-3,5-6,8-11,13-15,36H2,(H,38,47)(H,40,53)(H,41,52)(H,54,55)(H,56,57)(H4,37,39,42,43,51)
InChIKeyWPSVQODYILYHTR-UHFFFAOYSA-N
XLogP-2.81
TPSA402.93 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.03
LogP ≤ 5-2.81
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?
The IUPAC name of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid (CID 137169913) is 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid is Nc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?
The InChIKey is WPSVQODYILYHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N8O15S3/c36-19(5-8-25(47)38-13-22(45)27(49)28(50)23(46)14-44)31(52)41-21(34(56)57)15-60-59-11-10-58-26(48)9-6-20(33(54)55)40-32(53)24-7-4-17(61-24)3-1-2-16-12-18-29(39-16)42-35(37)43-30(18)51/h4,7,12,19-23,27-28,44-46,49-50H,1-3,5-6,8-11,13-15,36H2,(H,38,47)(H,40,53)(H,41,52)(H,54,55)(H,56,57)(H4,37,39,42,43,51).
What are the key properties of 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid?
2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid has a molecular weight of 919.03 g/mol, XLogP of -2.81, 28 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-5-[2-[[2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-2-carboxyethyl]disulfanyl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 137169913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).