1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

C16H24N2O5S2 — CID 25010520

IUPAC1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C(SSCCCCCCO)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N2O5S2/c1-11-9-18(16(22)17-15(11)21)14-8-13(12(10-20)23-14)25-24-7-5-3-2-4-6-19/h8-9,12,14,19-20H,2-7,10H2,1H3,(H,17,21,22)/t12-,14-/m1/s1
InChIKeyNVHXFFCINPOQIG-TZMCWYRMSA-N
MW388.51 g/mol
LogP1.55
Rot. Bonds10

About 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 25010520) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID25010520
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C=C(SSCCCCCCO)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N2O5S2/c1-11-9-18(16(22)17-15(11)21)14-8-13(12(10-20)23-14)25-24-7-5-3-2-4-6-19/h8-9,12,14,19-20H,2-7,10H2,1H3,(H,17,21,22)/t12-,14-/m1/s1
InChIKeyNVHXFFCINPOQIG-TZMCWYRMSA-N
XLogP1.55
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 25010354
1-[4-azido-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 20846027
1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 143565398
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 163842595

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 25010520) is 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C=C(SSCCCCCCO)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NVHXFFCINPOQIG-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-11-9-18(16(22)17-15(11)21)14-8-13(12(10-20)23-14)25-24-7-5-3-2-4-6-19/h8-9,12,14,19-20H,2-7,10H2,1H3,(H,17,21,22)/t12-,14-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 388.51 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 25010520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).