1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate

C25H49O20P5 — CID 160940204

IUPAC1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
SMILESCC(OC(=O)P)OP(=O)(CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)OC(=O)P.CC(OC(=O)P)OP(=O)(O)CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H27O11P3.C11H22O9P2/c1-6-10(15)12(17)11(16)9(21-6)4-5-28(20,24-7(2)22-13(18)26)25-8(3)23-14(19)27;1-5-8(12)10(14)9(13)7(18-5)3-4-22(16,17)20-6(2)19-11(15)21/h6-12,15-17H,4-5,26-27H2,1-3H3;5-10,12-14H,3-4,21H2,1-2H3,(H,16,17)/t6-,7?,8?,9-,10-,11-,12-,28?;5-,6?,7-,8-,9-,10-/m11/s1
InChIKeySUKJGFAENDBQFU-AQVORAKCSA-N
MW824.52 g/mol
LogP0.99
Rot. Bonds15

About 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate

1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate (PubChem CID 160940204) has the molecular formula C25H49O20P5 and a molecular weight of 824.52 g/mol. Its IUPAC name is 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate.

Molecular Properties

Compound Name1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
PubChem CID160940204
Molecular FormulaC25H49O20P5
Molecular Weight824.52 g/mol
Exact Mass824.15
IUPAC Name1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
SMILESCC(OC(=O)P)OP(=O)(CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)OC(=O)P.CC(OC(=O)P)OP(=O)(O)CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H27O11P3.C11H22O9P2/c1-6-10(15)12(17)11(16)9(21-6)4-5-28(20,24-7(2)22-13(18)26)25-8(3)23-14(19)27;1-5-8(12)10(14)9(13)7(18-5)3-4-22(16,17)20-6(2)19-11(15)21/h6-12,15-17H,4-5,26-27H2,1-3H3;5-10,12-14H,3-4,21H2,1-2H3,(H,16,17)/t6-,7?,8?,9-,10-,11-,12-,28?;5-,6?,7-,8-,9-,10-/m11/s1
InChIKeySUKJGFAENDBQFU-AQVORAKCSA-N
XLogP0.99
TPSA300.80 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.52
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate with MolForge

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Related Compounds

1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
CID 88554856
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
CID 158282702
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
(3R,6R)-2-methyl-6-propyloxane-3,4,5-triol
CID 147741789
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 59680726
(2S,3R,4S,5S,6R)-2-[(2S)-2-hydroxypropyl]-6-methyloxane-3,4,5-triol
CID 59696974
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
CID 160977640
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
CID 166172125
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307

Frequently Asked Questions

What is the IUPAC name of 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
The IUPAC name of 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate (CID 160940204) is 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate.
What is the SMILES notation for 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
The canonical SMILES for 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate is CC(OC(=O)P)OP(=O)(CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)OC(=O)P.CC(OC(=O)P)OP(=O)(O)CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
The InChIKey is SUKJGFAENDBQFU-AQVORAKCSA-N. The full InChI is InChI=1S/C14H27O11P3.C11H22O9P2/c1-6-10(15)12(17)11(16)9(21-6)4-5-28(20,24-7(2)22-13(18)26)25-8(3)23-14(19)27;1-5-8(12)10(14)9(13)7(18-5)3-4-22(16,17)20-6(2)19-11(15)21/h6-12,15-17H,4-5,26-27H2,1-3H3;5-10,12-14H,3-4,21H2,1-2H3,(H,16,17)/t6-,7?,8?,9-,10-,11-,12-,28?;5-,6?,7-,8-,9-,10-/m11/s1.
What are the key properties of 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate has a molecular weight of 824.52 g/mol, XLogP of 0.99, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate is sourced from PubChem (CID 160940204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).