(2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C22H35N4O15P — CID 162227426

About (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 162227426) has the molecular formula C22H35N4O15P and a molecular weight of 626.51 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 162227426
• Molecular Formula: C22H35N4O15P
• Molecular Weight: 626.51 g/mol
• Exact Mass: 626.18
• IUPAC Name: (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](CC(=O)CN)C([C@H](O)[C@H](O)CO)O2)[C@H](O)C1O
• InChI: InChI=1S/C22H35N4O15P/c1-9-25-15(24)2-3-26(9)20-18(33)17(32)14(39-20)8-38-42(36,37)41-22(21(34)35)5-12(29)11(4-10(28)6-23)19(40-22)16(31)13(30)7-27/h2-3,11-14,16-20,27,29-33H,1,4-8,23H2,(H2,24,25)(H,34,35)(H,36,37)/t11-,12-,13-,14-,16-,17+,18?,19?,20-,22-/m1/s1
• InChIKey: FFGZXWCPDQWWIJ-MROSAONTSA-N
• XLogP: -4.60
• TPSA: 317.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 162227426) is (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(O)O[C@@]2(C(=O)O)C[C@@H](O)[C@@H](CC(=O)CN)C([C@H](O)[C@H](O)CO)O2)[C@H](O)C1O.

What is the InChIKey of (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is FFGZXWCPDQWWIJ-MROSAONTSA-N. The full InChI is InChI=1S/C22H35N4O15P/c1-9-25-15(24)2-3-26(9)20-18(33)17(32)14(39-20)8-38-42(36,37)41-22(21(34)35)5-12(29)11(4-10(28)6-23)19(40-22)16(31)13(30)7-27/h2-3,11-14,16-20,27,29-33H,1,4-8,23H2,(H2,24,25)(H,34,35)(H,36,37)/t11-,12-,13-,14-,16-,17+,18?,19?,20-,22-/m1/s1.

What are the key properties of (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 626.51 g/mol, XLogP of -4.60, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162227426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).