1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione

C10H11N5O5 — CID 101446684

IUPAC1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O)[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H11N5O5/c11-14-13-6-8-7(4(16)3-19-8)20-9(6)15-2-1-5(17)12-10(15)18/h1-2,4,6-9,16H,3H2,(H,12,17,18)/t4-,6-,7-,8-,9-/m1/s1
InChIKeyABJLCPDUMIUVID-GPMKSPRZSA-N
MW281.23 g/mol
LogP-1.13
Rot. Bonds2

About 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione

1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione (PubChem CID 101446684) has the molecular formula C10H11N5O5 and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
PubChem CID101446684
Molecular FormulaC10H11N5O5
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Name1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O)[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H11N5O5/c11-14-13-6-8-7(4(16)3-19-8)20-9(6)15-2-1-5(17)12-10(15)18/h1-2,4,6-9,16H,3H2,(H,12,17,18)/t4-,6-,7-,8-,9-/m1/s1
InChIKeyABJLCPDUMIUVID-GPMKSPRZSA-N
XLogP-1.13
TPSA142.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,5R,6R,6aR)-3,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 102450103
1-[(2S,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 92531646
1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15755601
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
1-[(3R,3aR,5R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 5326138
1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145594
1-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 134507582
1-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70871082
[[4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171323050
1-[4-azido-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22677620
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078038

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione (CID 101446684) is 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@@H]1[C@H]2OC[C@@H](O)[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione?
The InChIKey is ABJLCPDUMIUVID-GPMKSPRZSA-N. The full InChI is InChI=1S/C10H11N5O5/c11-14-13-6-8-7(4(16)3-19-8)20-9(6)15-2-1-5(17)12-10(15)18/h1-2,4,6-9,16H,3H2,(H,12,17,18)/t4-,6-,7-,8-,9-/m1/s1.
What are the key properties of 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione?
1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione has a molecular weight of 281.23 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,5R,6R,6aR)-6-azido-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101446684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).