(2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91846350) has the molecular formula C35H62N2O35P2 and a molecular weight of 1132.81 g/mol. Its IUPAC name is (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID	91846350
Molecular Formula	C35H62N2O35P2
Molecular Weight	1132.81 g/mol
Exact Mass	1132.26
IUPAC Name	(2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](OP(=O)(O)O)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO[C@@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)O[C@@H]1O
InChI	InChI=1S/C35H62N2O35P2/c36-15-19(46)18(45)13(65-29(15)51)6-62-30-16(37)20(47)27(72-74(59,60)61)14(66-30)7-64-35(33(54)55)2-12(71-73(56,57)58)28(26(70-35)10(42)4-39)68-31-23(50)21(48)22(49)24(67-31)11(43)5-63-34(32(52)53)1-8(40)17(44)25(69-34)9(41)3-38/h8-31,38-51H,1-7,36-37H2,(H,52,53)(H,54,55)(H2,56,57,58)(H2,59,60,61)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,34+,35-/m1/s1
InChIKey	NPHAELFPXDQQCV-IHTWGNQRSA-N
XLogP	-12.71
TPSA	626.45 Å²
H-Bond Donors	22
H-Bond Acceptors	31
Rotatable Bonds	22
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.81
LogP ≤ 5	-12.71
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 91846350) is (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](OP(=O)(O)O)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO[C@@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)O[C@@H]1O.

What is the InChIKey of (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is NPHAELFPXDQQCV-IHTWGNQRSA-N. The full InChI is InChI=1S/C35H62N2O35P2/c36-15-19(46)18(45)13(65-29(15)51)6-62-30-16(37)20(47)27(72-74(59,60)61)14(66-30)7-64-35(33(54)55)2-12(71-73(56,57)58)28(26(70-35)10(42)4-39)68-31-23(50)21(48)22(49)24(67-31)11(43)5-63-34(32(52)53)1-8(40)17(44)25(69-34)9(41)3-38/h8-31,38-51H,1-7,36-37H2,(H,52,53)(H,54,55)(H2,56,57,58)(H2,59,60,61)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,34+,35-/m1/s1.

What are the key properties of (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (2S,4R,5R,6R)-2-[(2S)-2-[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-phosphonooxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91846350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).