1-[(4aR,6R,7R,7aS)-7-amino-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-[(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

C28H40N6O14P2 — CID 159807207

IUPAC1-[(4aR,6R,7R,7aS)-7-amino-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-[(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
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1.CC(C)OP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C14H19N4O7P.C14H21N2O7P/c1-8(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;1-8(2)22-24(19)20-7-10-12(23-24)14(3,15)13(21-10)16-5-4-9(17)6-11(16)18/h4-5,8,10,12-13H,6-7H2,1-3H3;4-5,8,10,12-13H,6-7,15H2,1-3H3/t10-,12-,13-,14-,26?;10-,12-,13-,14-,24?/m11/s1
InChIKeyNKOAHVXSMVULKQ-YAZIJKAPSA-N
MW746.60 g/mol
LogP2.74
Rot. Bonds7

About 1-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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 159807207) has the molecular formula C28H40N6O14P2 and a molecular weight of 746.60 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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 CID159807207
Molecular FormulaC28H40N6O14P2
Molecular Weight746.60 g/mol
Exact Mass746.21
IUPAC Name1-[(4aR,6R,7R,7aS)-7-amino-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-[(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
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1.CC(C)OP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C14H19N4O7P.C14H21N2O7P/c1-8(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;1-8(2)22-24(19)20-7-10-12(23-24)14(3,15)13(21-10)16-5-4-9(17)6-11(16)18/h4-5,8,10,12-13H,6-7H2,1-3H3;4-5,8,10,12-13H,6-7,15H2,1-3H3/t10-,12-,13-,14-,26?;10-,12-,13-,14-,24?/m11/s1
InChIKeyNKOAHVXSMVULKQ-YAZIJKAPSA-N
XLogP2.74
TPSA257.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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 159807207) is 1-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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 CC(C)OP1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1.CC(C)OP1(=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-[(4aR,6R,7R,7aS)-7-amino-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-[(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 NKOAHVXSMVULKQ-YAZIJKAPSA-N. The full InChI is InChI=1S/C14H19N4O7P.C14H21N2O7P/c1-8(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;1-8(2)22-24(19)20-7-10-12(23-24)14(3,15)13(21-10)16-5-4-9(17)6-11(16)18/h4-5,8,10,12-13H,6-7H2,1-3H3;4-5,8,10,12-13H,6-7,15H2,1-3H3/t10-,12-,13-,14-,26?;10-,12-,13-,14-,24?/m11/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-7-amino-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-[(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-[(4aR,6R,7R,7aS)-7-amino-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-[(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 746.60 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-7-amino-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-[(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 159807207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).