[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate

C35H45N9O16P2 — CID 153487144

About [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate

[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate (PubChem CID 153487144) has the molecular formula C35H45N9O16P2 and a molecular weight of 909.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate
• PubChem CID: 153487144
• Molecular Formula: C35H45N9O16P2
• Molecular Weight: 909.74 g/mol
• Exact Mass: 909.25
• IUPAC Name: [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate
• SMILES: C=CCCC(=O)N[C@@H](CCCc1ccccc1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C35H45N9O16P2/c1-2-3-12-24(45)41-20(11-7-10-19-8-5-4-6-9-19)34(48)59-28-21(57-33(26(28)46)44-18-40-25-30(37)38-17-39-31(25)44)16-56-62(53,54)60-29-22(15-55-61(50,51)52)58-32(27(29)47)43-14-13-23(36)42-35(43)49/h2,4-6,8-9,13-14,17-18,20-22,26-29,32-33,46-47H,1,3,7,10-12,15-16H2,(H,41,45)(H,53,54)(H2,36,42,49)(H2,37,38,39)(H2,50,51,52)/t20-,21+,22+,26+,27+,28+,29+,32+,33+/m0/s1
• InChIKey: ZCYNCUDRLCJKPD-HQPNBTHASA-N
• XLogP: -0.24
• TPSA: 367.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.74
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate (CID 153487144) is [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate is C=CCCC(=O)N[C@@H](CCCc1ccccc1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate?

The InChIKey is ZCYNCUDRLCJKPD-HQPNBTHASA-N. The full InChI is InChI=1S/C35H45N9O16P2/c1-2-3-12-24(45)41-20(11-7-10-19-8-5-4-6-9-19)34(48)59-28-21(57-33(26(28)46)44-18-40-25-30(37)38-17-39-31(25)44)16-56-62(53,54)60-29-22(15-55-61(50,51)52)58-32(27(29)47)43-14-13-23(36)42-35(43)49/h2,4-6,8-9,13-14,17-18,20-22,26-29,32-33,46-47H,1,3,7,10-12,15-16H2,(H,41,45)(H,53,54)(H2,36,42,49)(H2,37,38,39)(H2,50,51,52)/t20-,21+,22+,26+,27+,28+,29+,32+,33+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate?

[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate has a molecular weight of 909.74 g/mol, XLogP of -0.24, 20 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate is sourced from PubChem (CID 153487144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).