1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione

C29H40N8O13P2 — CID 159433059

IUPAC1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESC=C1C=CN([C@@H]2O[C@@H]3CO[P@](=O)(OC(C)C)O[C@H]3[C@@]2(C)N=[N+]=[N-])C(=O)C1.CC(C)O[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C15H21N4O6P.C14H19N4O7P/c1-9(2)24-26(21)22-8-11-13(25-26)15(4,17-18-16)14(23-11)19-6-5-10(3)7-12(19)20;1-8(2)24-26(21)22-7-10-12(25-26)14(3,16-17-15)13(23-10)18-5-4-9(19)6-11(18)20/h5-6,9,11,13-14H,3,7-8H2,1-2,4H3;4-5,8,10,12-13H,6-7H2,1-3H3/t11-,13-,14-,15-,26-;10-,12-,13-,14-,26+/m11/s1
InChIKeyLRFOKRMCVJWWLC-TWLIPXEASA-N
MW770.63 g/mol
LogP5.07
Rot. Bonds8

About 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione

1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (PubChem CID 159433059) has the molecular formula C29H40N8O13P2 and a molecular weight of 770.63 g/mol. Its IUPAC name is 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
PubChem CID159433059
Molecular FormulaC29H40N8O13P2
Molecular Weight770.63 g/mol
Exact Mass770.22
IUPAC Name1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESC=C1C=CN([C@@H]2O[C@@H]3CO[P@](=O)(OC(C)C)O[C@H]3[C@@]2(C)N=[N+]=[N-])C(=O)C1.CC(C)O[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C15H21N4O6P.C14H19N4O7P/c1-9(2)24-26(21)22-8-11-13(25-26)15(4,17-18-16)14(23-11)19-6-5-10(3)7-12(19)20;1-8(2)24-26(21)22-7-10-12(25-26)14(3,16-17-15)13(23-10)18-5-4-9(19)6-11(18)20/h5-6,9,11,13-14H,3,7-8H2,1-2,4H3;4-5,8,10,12-13H,6-7H2,1-3H3/t11-,13-,14-,15-,26-;10-,12-,13-,14-,26+/m11/s1
InChIKeyLRFOKRMCVJWWLC-TWLIPXEASA-N
XLogP5.07
TPSA263.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (CID 159433059) is 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is C=C1C=CN([C@@H]2O[C@@H]3CO[P@](=O)(OC(C)C)O[C@H]3[C@@]2(C)N=[N+]=[N-])C(=O)C1.CC(C)O[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The InChIKey is LRFOKRMCVJWWLC-TWLIPXEASA-N. The full InChI is InChI=1S/C15H21N4O6P.C14H19N4O7P/c1-9(2)24-26(21)22-8-11-13(25-26)15(4,17-18-16)14(23-11)19-6-5-10(3)7-12(19)20;1-8(2)24-26(21)22-7-10-12(25-26)14(3,16-17-15)13(23-10)18-5-4-9(19)6-11(18)20/h5-6,9,11,13-14H,3,7-8H2,1-2,4H3;4-5,8,10,12-13H,6-7H2,1-3H3/t11-,13-,14-,15-,26-;10-,12-,13-,14-,26+/m11/s1.
What are the key properties of 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione has a molecular weight of 770.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-methylidenepyridin-2-one;1-[(2S,4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is sourced from PubChem (CID 159433059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).