sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate

C10H16NNaO10S — CID 175324421

IUPACsodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate
SMILESCC(CC(O[N+](=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H17NO10S.Na/c1-5(22(16,17)18)2-7(21-11(14)15)10(13)4-20-8-6(12)3-19-9(8)10;/h5-9,12-13H,2-4H2,1H3,(H,16,17,18);/q;+1/p-1/t5?,6-,7?,8+,9-,10+;/m0./s1
InChIKeyDNMUJPBDISAEOJ-JPZHWZRASA-M
MW365.29 g/mol
LogP-5.22
Rot. Bonds6

About sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate

sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate (PubChem CID 175324421) has the molecular formula C10H16NNaO10S and a molecular weight of 365.29 g/mol. Its IUPAC name is sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate
PubChem CID175324421
Molecular FormulaC10H16NNaO10S
Molecular Weight365.29 g/mol
Exact Mass365.04
IUPAC Namesodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate
SMILESCC(CC(O[N+](=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H17NO10S.Na/c1-5(22(16,17)18)2-7(21-11(14)15)10(13)4-20-8-6(12)3-19-9(8)10;/h5-9,12-13H,2-4H2,1H3,(H,16,17,18);/q;+1/p-1/t5?,6-,7?,8+,9-,10+;/m0./s1
InChIKeyDNMUJPBDISAEOJ-JPZHWZRASA-M
XLogP-5.22
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 5-5.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-(1-hydroxyethyl)hexan-2-yl] nitrate
CID 174730606
(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
CID 174923244
[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
CID 174690722
[4-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 174720958
[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 175300057
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;bis[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-oxoazanium
CID 69339539
[4-[3-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl]-1-hydroxybutyl] nitrate
CID 174871339
[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate
CID 174784864
(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 87236587
4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate
CID 174724482
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 146356592
1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
CID 22822558

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate?
The IUPAC name of sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate (CID 175324421) is sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate.
What is the SMILES notation for sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate?
The canonical SMILES for sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate is CC(CC(O[N+](=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate?
The InChIKey is DNMUJPBDISAEOJ-JPZHWZRASA-M. The full InChI is InChI=1S/C10H17NO10S.Na/c1-5(22(16,17)18)2-7(21-11(14)15)10(13)4-20-8-6(12)3-19-9(8)10;/h5-9,12-13H,2-4H2,1H3,(H,16,17,18);/q;+1/p-1/t5?,6-,7?,8+,9-,10+;/m0./s1.
What are the key properties of sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate?
sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate has a molecular weight of 365.29 g/mol, XLogP of -5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-4-nitrooxybutane-2-sulfonate is sourced from PubChem (CID 175324421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).