1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H24N4O6 — CID 23568297

IUPAC1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCCCCn2ccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H24N4O6/c1-11-8-21(17(25)19-15(11)24)16-14(13(23)12(9-22)27-16)26-7-3-2-5-20-6-4-18-10-20/h4,6,8,10,12-14,16,22-23H,2-3,5,7,9H2,1H3,(H,19,24,25)/t12-,13-,14-,16-/m1/s1
InChIKeyFECPSSBTRSMJEL-IXYNUQLISA-N
MW380.40 g/mol
LogP-0.84
Rot. Bonds8

About 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 23568297) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID23568297
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCCCCn2ccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H24N4O6/c1-11-8-21(17(25)19-15(11)24)16-14(13(23)12(9-22)27-16)26-7-3-2-5-20-6-4-18-10-20/h4,6,8,10,12-14,16,22-23H,2-3,5,7,9H2,1H3,(H,19,24,25)/t12-,13-,14-,16-/m1/s1
InChIKeyFECPSSBTRSMJEL-IXYNUQLISA-N
XLogP-0.84
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
1-[4-hydroxy-5-[[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90760765
1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91333940
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
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-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride
CID 159670527
1-[(2R,3R,4R,5R)-3-[2-(dimethylamino)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20679384
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(4-imidazol-1-ylbutoxy)-6-methoxyoxan-3-ol
CID 101138639
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 23568297) is 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCCCCn2ccnc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FECPSSBTRSMJEL-IXYNUQLISA-N. The full InChI is InChI=1S/C17H24N4O6/c1-11-8-21(17(25)19-15(11)24)16-14(13(23)12(9-22)27-16)26-7-3-2-5-20-6-4-18-10-20/h4,6,8,10,12-14,16,22-23H,2-3,5,7,9H2,1H3,(H,19,24,25)/t12-,13-,14-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 380.40 g/mol, XLogP of -0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23568297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).