[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate

C20H28N2O7S2 — CID 59994189

IUPAC[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCCC1CCSS1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H28N2O7S2/c1-20(2)28-16-13(11-26-15(24)6-4-3-5-12-8-10-30-31-12)27-18(17(16)29-20)22-9-7-14(23)21-19(22)25/h7,9,12-13,16-18H,3-6,8,10-11H2,1-2H3,(H,21,23,25)/t12?,13-,16-,17-,18-/m1/s1
InChIKeyOYTUNBCHHAPPGH-CWCNFMNOSA-N
MW472.59 g/mol
LogP2.21
Rot. Bonds8

About [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 59994189) has the molecular formula C20H28N2O7S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate
PubChem CID59994189
Molecular FormulaC20H28N2O7S2
Molecular Weight472.59 g/mol
Exact Mass472.13
IUPAC Name[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCCC1CCSS1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H28N2O7S2/c1-20(2)28-16-13(11-26-15(24)6-4-3-5-12-8-10-30-31-12)27-18(17(16)29-20)22-9-7-14(23)21-19(22)25/h7,9,12-13,16-18H,3-6,8,10-11H2,1-2H3,(H,21,23,25)/t12?,13-,16-,17-,18-/m1/s1
InChIKeyOYTUNBCHHAPPGH-CWCNFMNOSA-N
XLogP2.21
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate with MolForge

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Related Compounds

[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
[(3aR,4R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
CID 59748839
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-ethyloxane-4-carboxylate
CID 167251869
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;[(5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hept-4-enoate;[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
CID 159608917
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate
CID 44598202
2-[[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]ethanolate
CID 59545000
[(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate
CID 132510533
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
1-[(3aR,4R,6R,6aR)-6-(azidooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 91885347

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate (CID 59994189) is [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCCC1CCSS1)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is OYTUNBCHHAPPGH-CWCNFMNOSA-N. The full InChI is InChI=1S/C20H28N2O7S2/c1-20(2)28-16-13(11-26-15(24)6-4-3-5-12-8-10-30-31-12)27-18(17(16)29-20)22-9-7-14(23)21-19(22)25/h7,9,12-13,16-18H,3-6,8,10-11H2,1-2H3,(H,21,23,25)/t12?,13-,16-,17-,18-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate?
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 472.59 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 59994189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).