[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate

C26H43N3O7 — CID 58756499

IUPAC[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C26H43N3O7/c1-4-6-8-10-12-14-21(30)34-18-19-23(36-22(31)15-13-11-9-7-5-2)24(33-3)25(35-19)29-17-16-20(27)28-26(29)32/h16-17,19,23-25H,4-15,18H2,1-3H3,(H2,27,28,32)/t19?,23-,24-,25-/m1/s1
InChIKeyPWSVEKMFBCPTAA-KIZJSLQPSA-N
MW509.64 g/mol
LogP3.91
Rot. Bonds17

About [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate

[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate (PubChem CID 58756499) has the molecular formula C26H43N3O7 and a molecular weight of 509.64 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
PubChem CID58756499
Molecular FormulaC26H43N3O7
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Name[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C26H43N3O7/c1-4-6-8-10-12-14-21(30)34-18-19-23(36-22(31)15-13-11-9-7-5-2)24(33-3)25(35-19)29-17-16-20(27)28-26(29)32/h16-17,19,23-25H,4-15,18H2,1-3H3,(H2,27,28,32)/t19?,23-,24-,25-/m1/s1
InChIKeyPWSVEKMFBCPTAA-KIZJSLQPSA-N
XLogP3.91
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pentanoate
CID 143836525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
CID 46945684
4-amino-1-[(2R,3R,4R,5R)-4-methoxy-5-(methoxymethyl)-3-(trideuteriomethoxy)oxolan-2-yl]pyrimidin-2-one
CID 161190731
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate?
The IUPAC name of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate (CID 58756499) is [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate?
The canonical SMILES for [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate?
The InChIKey is PWSVEKMFBCPTAA-KIZJSLQPSA-N. The full InChI is InChI=1S/C26H43N3O7/c1-4-6-8-10-12-14-21(30)34-18-19-23(36-22(31)15-13-11-9-7-5-2)24(33-3)25(35-19)29-17-16-20(27)28-26(29)32/h16-17,19,23-25H,4-15,18H2,1-3H3,(H2,27,28,32)/t19?,23-,24-,25-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate?
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate has a molecular weight of 509.64 g/mol, XLogP of 3.91, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 58756499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).