(2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C21H31N5O14 — CID 101341365

About (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 101341365) has the molecular formula C21H31N5O14 and a molecular weight of 577.50 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 101341365
• Molecular Formula: C21H31N5O14
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.19
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCC(=O)N[C@H](C(=O)O)[C@H](O)Cn2ccc(N)nc2=O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C21H31N5O14/c1-8(28)23-14-9(29)4-21(19(36)37,40-17(14)16(33)11(31)6-27)39-7-13(32)25-15(18(34)35)10(30)5-26-3-2-12(22)24-20(26)38/h2-3,9-11,14-17,27,29-31,33H,4-7H2,1H3,(H,23,28)(H,25,32)(H,34,35)(H,36,37)(H2,22,24,38)/t9-,10+,11+,14+,15-,16+,17+,21+/m0/s1
• InChIKey: RQUWFOUEZZGQEY-XMXMVXHGSA-N
• XLogP: -6.08
• TPSA: 313.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 101341365) is (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCC(=O)N[C@H](C(=O)O)[C@H](O)Cn2ccc(N)nc2=O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is RQUWFOUEZZGQEY-XMXMVXHGSA-N. The full InChI is InChI=1S/C21H31N5O14/c1-8(28)23-14-9(29)4-21(19(36)37,40-17(14)16(33)11(31)6-27)39-7-13(32)25-15(18(34)35)10(30)5-26-3-2-12(22)24-20(26)38/h2-3,9-11,14-17,27,29-31,33H,4-7H2,1H3,(H,23,28)(H,25,32)(H,34,35)(H,36,37)(H2,22,24,38)/t9-,10+,11+,14+,15-,16+,17+,21+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 577.50 g/mol, XLogP of -6.08, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[2-[[(1S,2R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 101341365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).