1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione

C16H21N4O7P — CID 157184520

IUPAC1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESC[C@@]1(N=[N+]=[N-])[C@@H]2OP(=O)(OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C16H21N4O7P/c1-16(18-19-17)14-12(25-15(16)20-7-6-10(21)8-13(20)22)9-24-28(23,27-14)26-11-4-2-3-5-11/h6-7,11-12,14-15H,2-5,8-9H2,1H3/t12-,14-,15-,16-,28?/m1/s1
InChIKeyAOYQACKTWWKQPV-DCCFCWPHSA-N
MW412.34 g/mol
LogP2.58
Rot. Bonds4

About 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-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-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (PubChem CID 157184520) has the molecular formula C16H21N4O7P and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-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-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
PubChem CID157184520
Molecular FormulaC16H21N4O7P
Molecular Weight412.34 g/mol
Exact Mass412.11
IUPAC Name1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione
SMILESC[C@@]1(N=[N+]=[N-])[C@@H]2OP(=O)(OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C16H21N4O7P/c1-16(18-19-17)14-12(25-15(16)20-7-6-10(21)8-13(20)22)9-24-28(23,27-14)26-11-4-2-3-5-11/h6-7,11-12,14-15H,2-5,8-9H2,1H3/t12-,14-,15-,16-,28?/m1/s1
InChIKeyAOYQACKTWWKQPV-DCCFCWPHSA-N
XLogP2.58
TPSA140.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-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-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione (CID 157184520) is 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-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-azido-2-cyclopentyloxy-7-methyl-2-oxo-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-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is C[C@@]1(N=[N+]=[N-])[C@@H]2OP(=O)(OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.
What is the InChIKey of 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione?
The InChIKey is AOYQACKTWWKQPV-DCCFCWPHSA-N. The full InChI is InChI=1S/C16H21N4O7P/c1-16(18-19-17)14-12(25-15(16)20-7-6-10(21)8-13(20)22)9-24-28(23,27-14)26-11-4-2-3-5-11/h6-7,11-12,14-15H,2-5,8-9H2,1H3/t12-,14-,15-,16-,28?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-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-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione has a molecular weight of 412.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aS)-7-azido-2-cyclopentyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyridine-2,4-dione is sourced from PubChem (CID 157184520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).