(3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide

C18H25N8O7P — CID 58987619

IUPAC(3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](N2C=NC3C(N)=NC(N/N=C/[C@@H]4CCC=CO4)=NC32)[C@@H]2OP(=O)(O)O[C@@H]21
InChIInChI=1S/C18H25N8O7P/c1-2-20-16(27)12-11-13(33-34(28,29)32-11)17(31-12)26-8-21-10-14(19)23-18(24-15(10)26)25-22-7-9-5-3-4-6-30-9/h4,6-13,15,17H,2-3,5H2,1H3,(H,20,27)(H,28,29)(H3,19,23,24,25)/b22-7+/t9-,10?,11+,12-,13+,15?,17+/m0/s1
InChIKeyWSYJBGMFIYGVHF-QNZQROCRSA-N
MW496.42 g/mol
LogP-1.23
Rot. Bonds5

About (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide

(3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide (PubChem CID 58987619) has the molecular formula C18H25N8O7P and a molecular weight of 496.42 g/mol. Its IUPAC name is (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide
PubChem CID58987619
Molecular FormulaC18H25N8O7P
Molecular Weight496.42 g/mol
Exact Mass496.16
IUPAC Name(3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](N2C=NC3C(N)=NC(N/N=C/[C@@H]4CCC=CO4)=NC32)[C@@H]2OP(=O)(O)O[C@@H]21
InChIInChI=1S/C18H25N8O7P/c1-2-20-16(27)12-11-13(33-34(28,29)32-11)17(31-12)26-8-21-10-14(19)23-18(24-15(10)26)25-22-7-9-5-3-4-6-30-9/h4,6-13,15,17H,2-3,5H2,1H3,(H,20,27)(H,28,29)(H3,19,23,24,25)/b22-7+/t9-,10?,11+,12-,13+,15?,17+/m0/s1
InChIKeyWSYJBGMFIYGVHF-QNZQROCRSA-N
XLogP-1.23
TPSA194.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide?
The IUPAC name of (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide (CID 58987619) is (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide.
What is the SMILES notation for (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide?
The canonical SMILES for (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide is CCNC(=O)[C@H]1O[C@@H](N2C=NC3C(N)=NC(N/N=C/[C@@H]4CCC=CO4)=NC32)[C@@H]2OP(=O)(O)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide?
The InChIKey is WSYJBGMFIYGVHF-QNZQROCRSA-N. The full InChI is InChI=1S/C18H25N8O7P/c1-2-20-16(27)12-11-13(33-34(28,29)32-11)17(31-12)26-8-21-10-14(19)23-18(24-15(10)26)25-22-7-9-5-3-4-6-30-9/h4,6-13,15,17H,2-3,5H2,1H3,(H,20,27)(H,28,29)(H3,19,23,24,25)/b22-7+/t9-,10?,11+,12-,13+,15?,17+/m0/s1.
What are the key properties of (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide?
(3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide has a molecular weight of 496.42 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aR)-4-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-N-ethyl-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole-6-carboxamide is sourced from PubChem (CID 58987619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).