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

C20H28N5O5PS2 — CID 146204560

IUPAC1-[(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
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)CC3N=[N+]=[N-])S[C@@H]2C1
InChIInChI=1S/C20H28N5O5PS2/c1-11(2)13-5-6-20(4)16(7-13)33-31(32,30-20)28-10-15-14(23-24-21)8-17(29-15)25-9-12(3)18(26)22-19(25)27/h9,13-17H,1,5-8,10H2,2-4H3,(H,22,26,27)/t13-,14?,15+,16+,17+,20+,31-/m0/s1
InChIKeyXKAZDPHHWQVNKQ-MYLFPJDRSA-N
MW513.58 g/mol
LogP4.32
Rot. Bonds6

About 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

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 (PubChem CID 146204560) has the molecular formula C20H28N5O5PS2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID146204560
Molecular FormulaC20H28N5O5PS2
Molecular Weight513.58 g/mol
Exact Mass513.13
IUPAC Name1-[(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
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)CC3N=[N+]=[N-])S[C@@H]2C1
InChIInChI=1S/C20H28N5O5PS2/c1-11(2)13-5-6-20(4)16(7-13)33-31(32,30-20)28-10-15-14(23-24-21)8-17(29-15)25-9-12(3)18(26)22-19(25)27/h9,13-17H,1,5-8,10H2,2-4H3,(H,22,26,27)/t13-,14?,15+,16+,17+,20+,31-/m0/s1
InChIKeyXKAZDPHHWQVNKQ-MYLFPJDRSA-N
XLogP4.32
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CC3N=[N+]=[N-])S[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is XKAZDPHHWQVNKQ-MYLFPJDRSA-N. The full InChI is InChI=1S/C20H28N5O5PS2/c1-11(2)13-5-6-20(4)16(7-13)33-31(32,30-20)28-10-15-14(23-24-21)8-17(29-15)25-9-12(3)18(26)22-19(25)27/h9,13-17H,1,5-8,10H2,2-4H3,(H,22,26,27)/t13-,14?,15+,16+,17+,20+,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146204560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).