6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid

C19H29N3O7S2 — CID 118886434

IUPAC6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSSCCCC(=O)Nc1ccn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C19H29N3O7S2/c23-12-14-13(24)11-17(29-14)22-8-7-15(21-19(22)28)20-16(25)5-4-10-31-30-9-3-1-2-6-18(26)27/h7-8,13-14,17,23-24H,1-6,9-12H2,(H,26,27)(H,20,21,25,28)/t13?,14-,17-/m1/s1
InChIKeySFYMSROHLRHZCH-DTLKIFBZSA-N
MW475.59 g/mol
LogP1.63
Rot. Bonds14

About 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid

6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid (PubChem CID 118886434) has the molecular formula C19H29N3O7S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
PubChem CID118886434
Molecular FormulaC19H29N3O7S2
Molecular Weight475.59 g/mol
Exact Mass475.14
IUPAC Name6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSSCCCC(=O)Nc1ccn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C19H29N3O7S2/c23-12-14-13(24)11-17(29-14)22-8-7-15(21-19(22)28)20-16(25)5-4-10-31-30-9-3-1-2-6-18(26)27/h7-8,13-14,17,23-24H,1-6,9-12H2,(H,26,27)(H,20,21,25,28)/t13?,14-,17-/m1/s1
InChIKeySFYMSROHLRHZCH-DTLKIFBZSA-N
XLogP1.63
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The IUPAC name of 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid (CID 118886434) is 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The canonical SMILES for 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid is O=C(O)CCCCCSSCCCC(=O)Nc1ccn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The InChIKey is SFYMSROHLRHZCH-DTLKIFBZSA-N. The full InChI is InChI=1S/C19H29N3O7S2/c23-12-14-13(24)11-17(29-14)22-8-7-15(21-19(22)28)20-16(25)5-4-10-31-30-9-3-1-2-6-18(26)27/h7-8,13-14,17,23-24H,1-6,9-12H2,(H,26,27)(H,20,21,25,28)/t13?,14-,17-/m1/s1.
What are the key properties of 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid has a molecular weight of 475.59 g/mol, XLogP of 1.63, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid is sourced from PubChem (CID 118886434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).