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

C36H53N9O14S — CID 137169924

IUPAC6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid
SMILESNc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)NCCCCC(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/C36H53N9O14S/c37-20(8-11-27(50)40-15-23(47)28(51)29(52)24(48)16-46)32(54)42-21(34(56)57)6-1-2-13-39-26(49)12-9-22(35(58)59)43-33(55)25-10-7-18(60-25)5-3-4-17-14-19-30(41-17)44-36(38)45-31(19)53/h7,10,14,20-24,28-29,46-48,51-52H,1-6,8-9,11-13,15-16,37H2,(H,39,49)(H,40,50)(H,42,54)(H,43,55)(H,56,57)(H,58,59)(H4,38,41,44,45,53)
InChIKeyFNNXOPZTLMJLAT-UHFFFAOYSA-N
MW867.94 g/mol
LogP-3.45
Rot. Bonds27

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

6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid (PubChem CID 137169924) has the molecular formula C36H53N9O14S and a molecular weight of 867.94 g/mol. Its IUPAC name is 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid
PubChem CID137169924
Molecular FormulaC36H53N9O14S
Molecular Weight867.94 g/mol
Exact Mass867.34
IUPAC Name6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid
SMILESNc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)NCCCCC(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/C36H53N9O14S/c37-20(8-11-27(50)40-15-23(47)28(51)29(52)24(48)16-46)32(54)42-21(34(56)57)6-1-2-13-39-26(49)12-9-22(35(58)59)43-33(55)25-10-7-18(60-25)5-3-4-17-14-19-30(41-17)44-36(38)45-31(19)53/h7,10,14,20-24,28-29,46-48,51-52H,1-6,8-9,11-13,15-16,37H2,(H,39,49)(H,40,50)(H,42,54)(H,43,55)(H,56,57)(H,58,59)(H4,38,41,44,45,53)
InChIKeyFNNXOPZTLMJLAT-UHFFFAOYSA-N
XLogP-3.45
TPSA405.73 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.94
LogP ≤ 5-3.45
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid (CID 137169924) is 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid is Nc1nc2[nH]c(CCCc3ccc(C(=O)NC(CCC(=O)NCCCCC(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 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid?
The InChIKey is FNNXOPZTLMJLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N9O14S/c37-20(8-11-27(50)40-15-23(47)28(51)29(52)24(48)16-46)32(54)42-21(34(56)57)6-1-2-13-39-26(49)12-9-22(35(58)59)43-33(55)25-10-7-18(60-25)5-3-4-17-14-19-30(41-17)44-36(38)45-31(19)53/h7,10,14,20-24,28-29,46-48,51-52H,1-6,8-9,11-13,15-16,37H2,(H,39,49)(H,40,50)(H,42,54)(H,43,55)(H,56,57)(H,58,59)(H4,38,41,44,45,53).
What are the key properties of 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid?
6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid has a molecular weight of 867.94 g/mol, XLogP of -3.45, 27 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]-2-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 137169924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).