(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol

C17H31NO16 — CID 178111429

IUPAC(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol
SMILESO=N[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C17H31NO16/c19-1-5-8(22)10(24)13(27)17(33-5)32-3-6-9(23)11(25)14(28)16(34-6)31-2-4(20)7(21)12(26)15(29)18-30/h4-17,19-29H,1-3H2/t4-,5-,6-,7-,8?,9-,10?,11+,12+,13?,14?,15-,16+,17+/m1/s1
InChIKeySCJSHVCSIFPNNQ-YHYZNZRPSA-N
MW505.43 g/mol
LogP-7.21
Rot. Bonds11

About (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol

(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol (PubChem CID 178111429) has the molecular formula C17H31NO16 and a molecular weight of 505.43 g/mol. Its IUPAC name is (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol
PubChem CID178111429
Molecular FormulaC17H31NO16
Molecular Weight505.43 g/mol
Exact Mass505.16
IUPAC Name(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol
SMILESO=N[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C17H31NO16/c19-1-5-8(22)10(24)13(27)17(33-5)32-3-6-9(23)11(25)14(28)16(34-6)31-2-4(20)7(21)12(26)15(29)18-30/h4-17,19-29H,1-3H2/t4-,5-,6-,7-,8?,9-,10?,11+,12+,13?,14?,15-,16+,17+/m1/s1
InChIKeySCJSHVCSIFPNNQ-YHYZNZRPSA-N
XLogP-7.21
TPSA288.88 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 5-7.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol with MolForge

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Related Compounds

(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
CID 141154253
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 131881918
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 117058599
(3R,4S,5R,6R)-1-(diethylamino)-3,4,5,6-tetrahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-one
CID 172636238
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4R,5R)-1-(2-aminoethylamino)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-2,3,4,5-tetrol
CID 140628562
sulfuric acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 141417614
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol (CID 178111429) is (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol is O=N[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol?
The InChIKey is SCJSHVCSIFPNNQ-YHYZNZRPSA-N. The full InChI is InChI=1S/C17H31NO16/c19-1-5-8(22)10(24)13(27)17(33-5)32-3-6-9(23)11(25)14(28)16(34-6)31-2-4(20)7(21)12(26)15(29)18-30/h4-17,19-29H,1-3H2/t4-,5-,6-,7-,8?,9-,10?,11+,12+,13?,14?,15-,16+,17+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol?
(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol has a molecular weight of 505.43 g/mol, XLogP of -7.21, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol is sourced from PubChem (CID 178111429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).