CID 161276143

C21H43NO15P2S — CID 161276143

IUPAC—
SMILESCCOP(C)(=O)CC[C@H]1OC(O)[C@H](O)[C@@H]1O.CO[C@@H]1O[C@H](CCP(C)(C)=O)[C@H]2OC(C)(C)O[C@@H]12.O=NS(=O)OO
InChIInChI=1S/C12H23O5P.C9H19O6P.HNO4S/c1-12(2)16-9-8(6-7-18(4,5)13)15-11(14-3)10(9)17-12;1-3-14-16(2,13)5-4-6-7(10)8(11)9(12)15-6;2-1-6(4)5-3/h8-11H,6-7H2,1-5H3;6-12H,3-5H2,1-2H3;3H/t8-,9-,10-,11-;6-,7-,8-,9?,16?;/m11./s1
InChIKeyVELSGNGFRUHWIG-OCTXAQJPSA-N
MW643.58 g/mol
LogP1.47
Rot. Bonds11

About CID 161276143

CID 161276143 (PubChem CID 161276143) has the molecular formula C21H43NO15P2S and a molecular weight of 643.58 g/mol.

Molecular Properties

Compound NameCID 161276143
PubChem CID161276143
Molecular FormulaC21H43NO15P2S
Molecular Weight643.58 g/mol
Exact Mass643.18
IUPAC Name—
SMILESCCOP(C)(=O)CC[C@H]1OC(O)[C@H](O)[C@@H]1O.CO[C@@H]1O[C@H](CCP(C)(C)=O)[C@H]2OC(C)(C)O[C@@H]12.O=NS(=O)OO
InChIInChI=1S/C12H23O5P.C9H19O6P.HNO4S/c1-12(2)16-9-8(6-7-18(4,5)13)15-11(14-3)10(9)17-12;1-3-14-16(2,13)5-4-6-7(10)8(11)9(12)15-6;2-1-6(4)5-3/h8-11H,6-7H2,1-5H3;6-12H,3-5H2,1-2H3;3H/t8-,9-,10-,11-;6-,7-,8-,9?,16?;/m11./s1
InChIKeyVELSGNGFRUHWIG-OCTXAQJPSA-N
XLogP1.47
TPSA226.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11110123
[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821
ethyl 2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylacetate
CID 164998267
4-methoxy-2,2-dimethyl-6-pent-4-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 123243953
(3aS,6R,6aR)-6-(chloromethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70023469
(3aR,8R)-7-(hydroxymethyl)-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepine-4,8-diol
CID 71171830
sodium 2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl-dioxidophosphanium
CID 101178419
(3aS,4R,6S,7R,7aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 25267135
(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl prop-2-enoate
CID 58942936
(3aR,5S,6R,6aR)-5-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylselanylmethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102311993

Frequently Asked Questions

What is the IUPAC name of CID 161276143?
The IUPAC name of CID 161276143 (CID 161276143) is not available.
What is the SMILES notation for CID 161276143?
The canonical SMILES for CID 161276143 is CCOP(C)(=O)CC[C@H]1OC(O)[C@H](O)[C@@H]1O.CO[C@@H]1O[C@H](CCP(C)(C)=O)[C@H]2OC(C)(C)O[C@@H]12.O=NS(=O)OO.
What is the InChIKey of CID 161276143?
The InChIKey is VELSGNGFRUHWIG-OCTXAQJPSA-N. The full InChI is InChI=1S/C12H23O5P.C9H19O6P.HNO4S/c1-12(2)16-9-8(6-7-18(4,5)13)15-11(14-3)10(9)17-12;1-3-14-16(2,13)5-4-6-7(10)8(11)9(12)15-6;2-1-6(4)5-3/h8-11H,6-7H2,1-5H3;6-12H,3-5H2,1-2H3;3H/t8-,9-,10-,11-;6-,7-,8-,9?,16?;/m11./s1.
What are the key properties of CID 161276143?
CID 161276143 has a molecular weight of 643.58 g/mol, XLogP of 1.47, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161276143 is sourced from PubChem (CID 161276143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).