1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione

C20H30N3O5PS2 — CID 170191138

IUPAC1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C(C)[C@H]1CC[C@@]2(C)O[P@](=S)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N)S[C@@H]2C1
InChIInChI=1S/C20H30N3O5PS2/c1-11(2)13-5-6-20(4)16(7-13)31-29(30,28-20)26-10-15-14(21)8-17(27-15)23-9-12(3)18(24)22-19(23)25/h9,13-17H,1,5-8,10,21H2,2-4H3,(H,22,24,25)/t13-,14-,15+,16+,17+,20+,29-/m0/s1
InChIKeyPFEPOFZIDANXGL-LQSBHYONSA-N
MW487.58 g/mol
LogP2.97
Rot. Bonds5

About 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 170191138) has the molecular formula C20H30N3O5PS2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID170191138
Molecular FormulaC20H30N3O5PS2
Molecular Weight487.58 g/mol
Exact Mass487.14
IUPAC Name1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=C(C)[C@H]1CC[C@@]2(C)O[P@](=S)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N)S[C@@H]2C1
InChIInChI=1S/C20H30N3O5PS2/c1-11(2)13-5-6-20(4)16(7-13)31-29(30,28-20)26-10-15-14(21)8-17(27-15)23-9-12(3)18(24)22-19(23)25/h9,13-17H,1,5-8,10,21H2,2-4H3,(H,22,24,25)/t13-,14-,15+,16+,17+,20+,29-/m0/s1
InChIKeyPFEPOFZIDANXGL-LQSBHYONSA-N
XLogP2.97
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-azidooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 146204560
1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 170190578
[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10123320
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174110405
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 170191138) is 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=C(C)[C@H]1CC[C@@]2(C)O[P@](=S)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N)S[C@@H]2C1.
What is the InChIKey of 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PFEPOFZIDANXGL-LQSBHYONSA-N. The full InChI is InChI=1S/C20H30N3O5PS2/c1-11(2)13-5-6-20(4)16(7-13)31-29(30,28-20)26-10-15-14(21)8-17(27-15)23-9-12(3)18(24)22-19(23)25/h9,13-17H,1,5-8,10,21H2,2-4H3,(H,22,24,25)/t13-,14-,15+,16+,17+,20+,29-/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 487.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170191138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).